[ { "name": "Coumarin", "pubchem_id": "323", "cdb_id": "CDB0001", "molecular_formula": "C9H6O2", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "inchi_key": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "chemical_class": "Non-Oxygenated Coumarins", "natural_source": "Coumarouna odorata", "total_molweight": "146.145", "clogp": "1.4974", "clogs": "-2.37", "h_acceptors": "2", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "26.3" }, { "name": "Trigoforin", "pubchem_id": "12267346", "cdb_id": "CDB0002", "molecular_formula": "C12H12O2", "smiles": "CC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C", "inchi_key": "KAFSSZHADPCOBG-UHFFFAOYSA-N", "chemical_class": "Non-Oxygenated Coumarins", "natural_source": "Trigonella foenumgraecum", "total_molweight": "188.225", "clogp": "2.3597", "clogs": "-2.567", "h_acceptors": "2", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "26.3" }, { "name": "Setarin", "pubchem_id": "131752308", "cdb_id": "CDB0003", "molecular_formula": "C12H10O3", "smiles": "CC(=C)OC1=CC(=O)OC2=CC=CC=C21", "inchi_key": "UUTFFHNHMRSARV-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Setaria italica", "total_molweight": "202.208", "clogp": "2.9783", "clogs": "-2.978", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "35.53" }, { "name": "Foetidin", "pubchem_id": "15945065", "cdb_id": "CDB0004", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC(=O)OC4=CC=CC=C43)C", "inchi_key": "WLYRUZQGIVCRDD-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "382.498", "clogp": "4.5462", "clogs": "-4.781", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Ferulenol", "pubchem_id": "54679300", "cdb_id": "CDB0005", "molecular_formula": "C24H30O3", "smiles": "CC(=CCCC(=CCCC(=CCC1=C(C2=CC=CC=C2OC1=O)O)C)C)C", "inchi_key": "NJJDBBUWWOAOLD-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ferula communis", "total_molweight": "366.499", "clogp": "7.6164", "clogs": "-4.685", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "46.53" }, { "name": "Fercoprolone", "pubchem_id": "14630584", "cdb_id": "CDB0006", "molecular_formula": "C18H18O5", "smiles": "CC(=O)C=CCC(C)(C1CC2=C(O1)C3=CC=CC=C3OC2=O)O", "inchi_key": "IVEPSWGFYBYEJL-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ferula communis ssp. communis", "total_molweight": "314.336", "clogp": "2.2673", "clogs": "-3.133", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "Fercoprenol", "pubchem_id": "14630581", "cdb_id": "CDB0007", "molecular_formula": "C24H30O5", "smiles": "CC(=C)C(CCC(=CCCC(C)(C1CC2=C(O1)C3=CC=CC=C3OC2=O)O)C)O", "inchi_key": "RKKVQLIIGOFPJB-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ferula communis ssp. communis", "total_molweight": "398.497", "clogp": "5.1434", "clogs": "-4.349", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "75.99" }, { "name": "Ferprenin", "pubchem_id": "5387614", "cdb_id": "CDB0008", "molecular_formula": "C24H28O3", "smiles": "CC(C)=CCCC(C)=CCC[C@@]1(C)C=CC2=C(O1)C1=CC=CC=C1OC2=O", "inchi_key": "JQLNFODDCYXPCO-DEOSSOPVSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ferula communis", "total_molweight": "364.483", "clogp": "6.6499", "clogs": "-4.752", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "35.53" }, { "name": "Frutinone A", "pubchem_id": "441965", "cdb_id": "CDB0009", "molecular_formula": "C16H8O4", "smiles": "C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2", "inchi_key": "RFWULRHBGYKEEZ-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Polygala fruticosa", "total_molweight": "264.236", "clogp": "2.7476", "clogs": "-3.714", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "52.6" }, { "name": "Frutinone C", "pubchem_id": "14442651", "cdb_id": "CDB0010", "molecular_formula": "C16H8O5", "smiles": "C1=CC=C2C(=C1)C3=C(C(=O)C4=C(O3)C(=CC=C4)O)C(=O)O2", "inchi_key": "OXCHFCIHFMQOCE-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Polygala fruticosa", "total_molweight": "280.235", "clogp": "2.4019", "clogs": "-3.418", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "72.83" }, { "name": "Brachycoumarin", "pubchem_id": "101317835", "cdb_id": "CDB0011", "molecular_formula": "C20H24O3", "smiles": "CC(C)=CCC=C(C)[C@H](C)C1=C(O)C2=C(C)C=CC=C2OC1=O", "inchi_key": "MWUPCDHWZJCKQP-HNNXBMFYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Brachyclades megalanthus", "total_molweight": "312.408", "clogp": "5.5524", "clogs": "-3.943", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "46.53" }, { "name": "Pterophyllin I", "pubchem_id": "15838081", "cdb_id": "CDB0012", "molecular_formula": "C15H14O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C3)C(=C)C", "inchi_key": "VXCKZKCKFMIQKD-GFCCVEGCSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ekebergia pterophylla", "total_molweight": "242.273", "clogp": "3.1609", "clogs": "-3.326", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "Pterophyllin 5", "pubchem_id": "15838084", "cdb_id": "CDB0013", "molecular_formula": "C15H14O4", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C3O)C(=C)C", "inchi_key": "OIHYWGWAYOXSRB-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ekebergia pterophylla", "total_molweight": "258.272", "clogp": "2.3088", "clogs": "-2.927", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Pterophyllin 4", "pubchem_id": "15838083", "cdb_id": "CDB0014", "molecular_formula": "C14H10O4", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=C3)C(=O)C", "inchi_key": "QZSWQZATUQOFHE-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ekebergia pterophylla", "total_molweight": "242.229", "clogp": "2.4843", "clogs": "-4.488", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "56.51" }, { "name": "Pterophyllin 2", "pubchem_id": "10977554", "cdb_id": "CDB0015", "molecular_formula": "C15H12O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(=C3)C(=C)C", "inchi_key": "VQUALAOMJNCAIH-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ekebergia pterophylla", "total_molweight": "240.257", "clogp": "3.5364", "clogs": "-4.338", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "39.44" }, { "name": "Pterophyllin 3", "pubchem_id": "15838082", "cdb_id": "CDB0016", "molecular_formula": "C15H16O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(CC3)(C)C", "inchi_key": "IWRBSPVHSCTEFR-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ekebergia pterophylla", "total_molweight": "244.289", "clogp": "2.9256", "clogs": "-3.372", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "35.53" }, { "name": "Preethuliacoumarin", "pubchem_id": "133556390", "cdb_id": "CDB0017", "molecular_formula": "C20H22O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(CC3(C)C=C)C=C(C)C", "inchi_key": "NJVADEFPOCMONF-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Vernonia cinarescens", "total_molweight": "310.392", "clogp": "4.7603", "clogs": "-4.245", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "35.53" }, { "name": "Triptiliocoumarin", "pubchem_id": "14104248", "cdb_id": "CDB0018", "molecular_formula": "C25H30O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(CC3(C)C=C)C=C(C)CCC=C(C)C", "inchi_key": "CZZAJXDYJLEVJF-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Triptilion benaventei", "total_molweight": "378.51", "clogp": "6.9321", "clogs": "-5.221", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "35.53" }, { "name": "Isoethuliacoumarin A", "pubchem_id": "156678", "cdb_id": "CDB0019", "molecular_formula": "C20H22O5", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(CC3(C)C=C)(C(C(=C)C)O)O", "inchi_key": "LJPDNHJFYBWMCF-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ethulia conyzoides", "total_molweight": "342.39", "clogp": "3.3943", "clogs": "-3.696", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Isoethuliacoumarin B", "pubchem_id": "15376404", "cdb_id": "CDB0020", "molecular_formula": "C20H22O5", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC4(CC3(C)C=C)C(C(O4)(C)C)O", "inchi_key": "WEPZBXOVWNYLTR-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ethulia conyzoides", "total_molweight": "342.39", "clogp": "2.9186", "clogs": "-3.824", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Cycloethuliacoumarin", "pubchem_id": "102316529", "cdb_id": "CDB0021", "molecular_formula": "C20H20O5", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC4(CC3(C)C=C)C5C(O5)(CO4)C", "inchi_key": "AWNULKZWGIHZJH-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Ethulia conyzoides", "total_molweight": "340.374", "clogp": "2.6382", "clogs": "-3.798", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "57.29" }, { "name": "Bothrioclinin", "pubchem_id": "21670094", "cdb_id": "CDB0022", "molecular_formula": "C15H14O3", "smiles": "CC1=C2C(=CC=C1)OC(=O)C3=C2OC(C=C3)(C)C", "inchi_key": "NMHATOSACVYKOU-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Bothriocline taxa", "total_molweight": "242.273", "clogp": "2.6502", "clogs": "-3.144", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "35.53" }, { "name": "Aphyllodenticulide", "pubchem_id": "122368494", "cdb_id": "CDB0023", "molecular_formula": "C20H20O5", "smiles": "CC1CCC2C1C3C4=C(C5=C(C=CC=C5OC4=O)C)OC2(C(=O)O3)C", "inchi_key": "GUJJYAWCAPDUTL-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Aphyllocladus denticulatus", "total_molweight": "340.374", "clogp": "2.4256", "clogs": "-4.035", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "61.83" }, { "name": "Piloselloidal", "pubchem_id": "54714263", "cdb_id": "CDB0024", "molecular_formula": "C20H22O4", "smiles": "CC(=CCCC(=CCC1=C(C2=C(C=CC=C2OC1=O)C=O)O)C)C", "inchi_key": "ASBKVAWLDVJWDU-UHFFFAOYSA-N", "chemical_class": "4-Oxygenated Coumarins", "natural_source": "Gerbera piloselloides", "total_molweight": "326.391", "clogp": "5.3779", "clogs": "-4.033", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "63.6" }, { "name": "Mahaleboside", "pubchem_id": "131751353", "cdb_id": "CDB0025", "molecular_formula": "C15H16O8", "smiles": "C1=CC2=C(C=CC(=O)O2)C(=C1)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "UMXDJWMIEHQSHF-UHFFFAOYSA-N", "chemical_class": "5-Oxygenated Coumarins", "natural_source": "Prunus mahaleb", "total_molweight": "324.284", "clogp": "-0.8376", "clogs": "-1.96", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "125.68" }, { "name": "Liqcoumarin", "pubchem_id": "11378967", "cdb_id": "CDB0026", "molecular_formula": "C12H10O4", "smiles": "CC1=CC(=O)OC2=C1C(=C(C=C2)C(=O)C)O", "inchi_key": "UMNMVZFOKSPTJN-UHFFFAOYSA-N", "chemical_class": "5-Oxygenated Coumarins", "natural_source": "Glycyrrhiza glabra", "total_molweight": "218.207", "clogp": "1.1011", "clogs": "-2.487", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "63.6" }, { "name": "Rubilactone", "pubchem_id": "132415", "cdb_id": "CDB0027", "molecular_formula": "C15H10O5", "smiles": "COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CC(=O)O3)O", "inchi_key": "DYHKKGMKQBRCCG-UHFFFAOYSA-N", "chemical_class": "6-Oxygenated Coumarins", "natural_source": "Rubia cordifolia", "total_molweight": "270.239", "clogp": "2.2591", "clogs": "-3.821", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "72.83" }, { "name": "Umbelliferone", "pubchem_id": "5281426", "cdb_id": "CDB0028", "molecular_formula": "C9H6O3", "smiles": "C1=CC(=CC2=C1C=CC(=O)O2)O", "inchi_key": "ORHBXUUXSCNDEV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula galbaniflua", "total_molweight": "162.144", "clogp": "1.1517", "clogs": "-2.074", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "46.53" }, { "name": "Marminal", "pubchem_id": "131751651", "cdb_id": "CDB0029", "molecular_formula": "C16H16O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC=O", "inchi_key": "OGCYHMZGMPRXBS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "272.299", "clogp": "2.8665", "clogs": "-3.372", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "52.6" }, { "name": "Auraptene", "pubchem_id": "1550607", "cdb_id": "CDB0030", "molecular_formula": "C19H22O3", "smiles": "CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C", "inchi_key": "RSDDHGSKLOSQFK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus aurantium", "total_molweight": "298.381", "clogp": "5.2685", "clogs": "-4.1", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "35.53" }, { "name": "Anisocoumarin H", "pubchem_id": "14376449", "cdb_id": "CDB0031", "molecular_formula": "C19H22O4", "smiles": "CC(C)=C[C@@H](O)CC(C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1", "inchi_key": "VNADFOGBKXRWGC-MRXNPFEDSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Baccharis darwinii", "total_molweight": "314.38", "clogp": "4.2467", "clogs": "-3.701", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "55.76" }, { "name": "Diversinin", "pubchem_id": "71588802", "cdb_id": "CDB0032", "molecular_formula": "C19H20O4", "smiles": "CC(=CC(=O)CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C", "inchi_key": "JONVYPGHELSEDP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula diversivittata", "total_molweight": "312.364", "clogp": "4.2155", "clogs": "-3.752", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "52.6" }, { "name": "Diversin", "pubchem_id": "13800313", "cdb_id": "CDB0033", "molecular_formula": "C19H20O4", "smiles": "CC(=C)CC(=O)C=C(C)CCOC1=CC2=C(C=C1)C=CC(=O)O2", "inchi_key": "MHBHKIGMBRHPJH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula diversivittata", "total_molweight": "312.364", "clogp": "4.2822", "clogs": "-3.919", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "52.6" }, { "name": "Excavatin A", "pubchem_id": "15485577", "cdb_id": "CDB0034", "molecular_formula": "C19H22O5", "smiles": "CC(=C[C@@H](O)CC(C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1)CO", "inchi_key": "IMLYNABZONYGFI-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "330.379", "clogp": "3.32", "clogs": "-3.194", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "75.99" }, { "name": "Marmin", "pubchem_id": "6450230", "cdb_id": "CDB0035", "molecular_formula": "C19H24O5", "smiles": "CC(=CCOC1=CC2=C(C=CC(=O)O2)C=C1)CC[C@H](O)C(C)(C)O", "inchi_key": "QYYKWTUUCOTGNS-KRWDZBQOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "332.395", "clogp": "3.2513", "clogs": "-3.515", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "75.99" }, { "name": "Chloromarmin", "pubchem_id": "13965510", "cdb_id": "CDB0036", "molecular_formula": "C19H23ClO4", "smiles": "CC(=CCOC1=CC2=C(C=CC(=O)O2)C=C1)CC[C@H](O)C(C)(C)Cl", "inchi_key": "LJKOFXGMGDOURN-KRWDZBQOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "350.841", "clogp": "4.4595", "clogs": "-4.314", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "55.76" }, { "name": "Pituranthoside", "pubchem_id": "101682294", "cdb_id": "CDB0037", "molecular_formula": "C25H34O10", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "FOXNJWZLANRZNJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Pituranthos triradiatus", "total_molweight": "494.535", "clogp": "1.4142", "clogs": "-3.215", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "10", "polar_surface_area": "155.14" }, { "name": "Excavatin C", "pubchem_id": "15485572", "cdb_id": "CDB0038", "molecular_formula": "C19H22O5", "smiles": "CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC=CC(C)(C)O", "inchi_key": "KPHAWSGLVQWJHP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "330.379", "clogp": "2.5901", "clogs": "-3.582", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "68.29" }, { "name": "Excavatin B", "pubchem_id": "15485575", "cdb_id": "CDB0039", "molecular_formula": "C19H22O5", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC3C(O3)C(C)(C)O", "inchi_key": "UUNMPBCTAGMNET-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "330.379", "clogp": "2.8985", "clogs": "-3.597", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "68.29" }, { "name": "Aeglin", "pubchem_id": "131753136", "cdb_id": "CDB0040", "molecular_formula": "C25H34O11", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C(CC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "HLXHWKRKFDBAEQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "510.534", "clogp": "0.3924", "clogs": "-2.816", "h_acceptors": "11", "h_donors": "6", "rotatable_bonds": "10", "polar_surface_area": "175.37" }, { "name": "Excavatin H", "pubchem_id": "15485574", "cdb_id": "CDB0041", "molecular_formula": "C19H20O6", "smiles": "CC1CC(OC1=O)C(C(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)O", "inchi_key": "PAARGKWPJAUKIO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "344.362", "clogp": "2.1259", "clogs": "-3.522", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Excavatin F", "pubchem_id": "15485573", "cdb_id": "CDB0042", "molecular_formula": "C19H18O6", "smiles": "CC1=CC(OC1=O)C(C(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)O", "inchi_key": "JYYSLADUUKHTSY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "342.346", "clogp": "2.0214", "clogs": "-3.258", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Excavatin I", "pubchem_id": "15872297", "cdb_id": "CDB0043", "molecular_formula": "C19H20O6", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC3CC(C(=O)O3)(C)O", "inchi_key": "QEUOCUPPPSPUBH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "344.362", "clogp": "2.3243", "clogs": "-3.471", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Excavatin E", "pubchem_id": "15872300", "cdb_id": "CDB0044", "molecular_formula": "C19H18O6", "smiles": "CC(=CCOC1=CC2=C(C=CC(=O)O2)C=C1)C[C@H]1C=C(CO)C(=O)O1", "inchi_key": "NYBMIJVQEQCOLI-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "342.346", "clogp": "2.1165", "clogs": "-3.15", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "82.06" }, { "name": "Excavatin K", "pubchem_id": "15485571", "cdb_id": "CDB0045", "molecular_formula": "C19H18O6", "smiles": "CC1=CC(OC1=O)CC2(C(O2)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "NXSSKLILAXGDEK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "342.346", "clogp": "1.6124", "clogs": "-3.553", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "74.36" }, { "name": "Excavatin J", "pubchem_id": "15485576", "cdb_id": "CDB0046", "molecular_formula": "C19H20O7", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CC3CC(C(=O)O3)(CO)O", "inchi_key": "UZEQGDCXQPIQSW-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "360.361", "clogp": "1.3976", "clogs": "-2.964", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "102.29" }, { "name": "Excavatin M", "pubchem_id": "15871351", "cdb_id": "CDB0047", "molecular_formula": "C19H20O7", "smiles": "CC1(CC(OC1=O)CC2(C(O2)COC3=CC4=C(C=C3)C=CC(=O)O4)C)O", "inchi_key": "UMYAEKVHXDURJS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "360.361", "clogp": "0.8935", "clogs": "-3.367", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "94.59" }, { "name": "Tavicone", "pubchem_id": "3694933", "cdb_id": "CDB0048", "molecular_formula": "C23H26O4", "smiles": "CC1=CCC2C(C(=O)CC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C", "inchi_key": "BUPDBEMKWPDILI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula karatavica", "total_molweight": "366.455", "clogp": "4.1539", "clogs": "-4.752", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Kokanicin (Cocanicin)", "pubchem_id": "101288412", "cdb_id": "CDB0049", "molecular_formula": "C24H30O3", "smiles": "C=C[C@](C)(CCC=C(C)CCC=C(C)C)OC1=CC2=C(C=CC(=O)O2)C=C1", "inchi_key": "MYHPTRDZDZEMML-XMMPIXPASA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kokanica", "total_molweight": "366.499", "clogp": "7.1861", "clogs": "-5.336", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "9", "polar_surface_area": "35.53" }, { "name": "Umbelliprenin", "pubchem_id": "1781413", "cdb_id": "CDB0050", "molecular_formula": "C24H30O3", "smiles": "CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C", "inchi_key": "GNMUGVNEWCZUAA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica archangelica", "total_molweight": "366.499", "clogp": "7.4403", "clogs": "-5.076", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "9", "polar_surface_area": "35.53" }, { "name": "Asacoumarin A", "pubchem_id": "14313756", "cdb_id": "CDB0051", "molecular_formula": "C24H30O5", "smiles": "CC(=CCC(C(=CC(CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)O)C)O)C", "inchi_key": "NFXNEAJDYTXPLG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "398.497", "clogp": "5.3967", "clogs": "-4.278", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "75.99" }, { "name": "Karatavicinol", "pubchem_id": "44386968", "cdb_id": "CDB0052", "molecular_formula": "C24H32O5", "smiles": "CC(=CCOC1=CC2=C(C=CC(=O)O2)C=C1)CCC=C(C)CC[C@H](O)C(C)(C)O", "inchi_key": "SOTUFGKJQVSOCT-QFIPXVFZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula karatavica", "total_molweight": "400.513", "clogp": "5.4231", "clogs": "-4.491", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "10", "polar_surface_area": "75.99" }, { "name": "Reoselin", "pubchem_id": "6445962", "cdb_id": "CDB0053", "molecular_formula": "C36H52O15", "smiles": "CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)CCC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "IRJOYYJBFNUUNS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula pseudooreoselinum", "total_molweight": "724.794", "clogp": "1.7489", "clogs": "-3.891", "h_acceptors": "15", "h_donors": "8", "rotatable_bonds": "16", "polar_surface_area": "234.29" }, { "name": "Assafoetidin", "pubchem_id": "131751454", "cdb_id": "CDB0054", "molecular_formula": "C24H30O4", "smiles": "CC1=C(C(C(CC1)O)(C)C)CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C", "inchi_key": "FDKWXRYTMNZMOF-JOCHJYFZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "382.498", "clogp": "5.434", "clogs": "-4.788", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "55.76" }, { "name": "Kopetdaghin (Famesiferol D)", "pubchem_id": "44575344", "cdb_id": "CDB0055", "molecular_formula": "C24H30O4", "smiles": "CC1=CCC(C(C1CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)(C)C)O", "inchi_key": "UFACQRQRVMGYSY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kopetdaghensis", "total_molweight": "382.498", "clogp": "5.2631", "clogs": "-4.824", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "55.76" }, { "name": "Farnesiferol B (Kopeodin)", "pubchem_id": "131750875", "cdb_id": "CDB0056", "molecular_formula": "C24H30O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(=C)CCC(C3(C)C)O", "inchi_key": "XXKXCRGLMFAXTK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "382.498", "clogp": "5.3414", "clogs": "-4.991", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "55.76" }, { "name": "Farnesiferol C", "pubchem_id": "15559239", "cdb_id": "CDB0057", "molecular_formula": "C24H30O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C4CCC3(O4)C)(C)C", "inchi_key": "OCHZHKVSLMBEJP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "382.498", "clogp": "5.0986", "clogs": "-5.119", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "44.76" }, { "name": "Kopeolin", "pubchem_id": "38363845", "cdb_id": "CDB0058", "molecular_formula": "C24H32O5", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C(CCC3(C)O)O)(C)C", "inchi_key": "HBYBDKQFQLMBGU-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kopetdaghensis", "total_molweight": "400.513", "clogp": "4.5442", "clogs": "-4.638", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "75.99" }, { "name": "Kopeoside", "pubchem_id": "101608681", "cdb_id": "CDB0059", "molecular_formula": "C30H42O10", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C(CCC3(C)O)OC4C(C(C(C(O4)CO)O)O)O)(C)C", "inchi_key": "KAUFDVDLVRIRJS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kopetdaghensis", "total_molweight": "562.653", "clogp": "2.7071", "clogs": "-4.338", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "9", "polar_surface_area": "155.14" }, { "name": "Kopeolone", "pubchem_id": "102587506", "cdb_id": "CDB0060", "molecular_formula": "C24H30O5", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C(=O)CCC3(C)O)(C)C", "inchi_key": "JSAUTOOLCZCTFD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kopetdaghensis", "total_molweight": "398.497", "clogp": "4.6879", "clogs": "-4.689", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "72.83" }, { "name": "Feropolol", "pubchem_id": "5207725", "cdb_id": "CDB0061", "molecular_formula": "C24H34O6", "smiles": "CC1(C(CCC(C1CCC(C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)(C)O)O)C", "inchi_key": "SKOQTSGTXDUTPI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula polyantha", "total_molweight": "418.528", "clogp": "3.5488", "clogs": "-4.452", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "96.22" }, { "name": "Feropolin", "pubchem_id": "4234015", "cdb_id": "CDB0062", "molecular_formula": "C26H36O7", "smiles": "CC(=O)OC1CCC(C(C1(C)C)CCC(C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)(C)O", "inchi_key": "YACCLBYDBDVLGC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula polyantha", "total_molweight": "460.565", "clogp": "4.0334", "clogs": "-4.862", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "102.29" }, { "name": "Feropolone", "pubchem_id": "23961958", "cdb_id": "CDB0063", "molecular_formula": "C24H32O6", "smiles": "CC1(C(C(CCC1=O)(C)O)CCC(C)(CCOC2=CC3=C(C=C2)C=CC(=O)O3)O)C", "inchi_key": "PTVZJAODPHITSJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula polyantha", "total_molweight": "416.512", "clogp": "3.6925", "clogs": "-4.503", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "93.06" }, { "name": "Ligupersin B", "pubchem_id": "11876038", "cdb_id": "CDB0064", "molecular_formula": "C24H28O5", "smiles": "CC1=CC(=O)C2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C", "inchi_key": "HIQLOIOGTRDMIW-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ligularia persica", "total_molweight": "396.481", "clogp": "3.6438", "clogs": "-4.623", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Karatavic Acid", "pubchem_id": "10340705", "cdb_id": "CDB0065", "molecular_formula": "C24H28O5", "smiles": "CC1=CCC(C(C1COC2=CC3=C(C=C2)C=CC(=O)O3)(C)CCC(=O)O)C(=C)C", "inchi_key": "DRASTJFRZGDAQT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula karatavica", "total_molweight": "396.481", "clogp": "4.7205", "clogs": "-4.755", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "72.83" }, { "name": "Fekrynol", "pubchem_id": "59052606", "cdb_id": "CDB0066", "molecular_formula": "C26H34O5", "smiles": "CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCCOC(=O)C", "inchi_key": "RXZXZUBVBUVUGS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula krylovii", "total_molweight": "426.551", "clogp": "5.7518", "clogs": "-5.244", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "61.83" }, { "name": "Galbanic Acid (Asacoumarin B)", "pubchem_id": "7082474", "cdb_id": "CDB0067", "molecular_formula": "C24H30O5", "smiles": "CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O", "inchi_key": "CVWWNYPTZYQCSE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula gummosa", "total_molweight": "398.497", "clogp": "4.9176", "clogs": "-4.816", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "72.83" }, { "name": "Feselol (Moschatol)", "pubchem_id": "179577", "cdb_id": "CDB0068", "molecular_formula": "C24H30O4", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C", "inchi_key": "MCTDXPDDZLFJHR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula pseudooreoselinum", "total_molweight": "382.498", "clogp": "4.3522", "clogs": "-4.971", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Conferol (Mogoltacin)", "pubchem_id": "11892267", "cdb_id": "CDB0069", "molecular_formula": "C24H30O4", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C", "inchi_key": "MCTDXPDDZLFJHR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "382.498", "clogp": "4.3522", "clogs": "-4.971", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Conferone", "pubchem_id": "3108117", "cdb_id": "CDB0070", "molecular_formula": "C24H28O4", "smiles": "CC1=CCC2C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C", "inchi_key": "VPAXJOUATWLOPR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "380.482", "clogp": "4.4959", "clogs": "-5.022", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Mogoltin", "pubchem_id": "15453233", "cdb_id": "CDB0071", "molecular_formula": "C24H30O5", "smiles": "CC1=CCC2C(C(C(CC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)O)(C)C", "inchi_key": "JWVMDXKWIBRDDI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum mogoltavicum", "total_molweight": "398.497", "clogp": "3.5001", "clogs": "-4.572", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Mogoltavin", "pubchem_id": "101311684", "cdb_id": "CDB0072", "molecular_formula": "C26H32O6", "smiles": "CC1=CCC2C(C(C(CC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)OC(=O)C)(C)C", "inchi_key": "IWZTUNIAOIXHOT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum mogoltavicum", "total_molweight": "440.534", "clogp": "3.9847", "clogs": "-4.982", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Mogoltavinin", "pubchem_id": "15560589", "cdb_id": "CDB0073", "molecular_formula": "C29H36O6", "smiles": "CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O", "inchi_key": "DSABPXOZOVGFEE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum mogoltavicum", "total_molweight": "480.599", "clogp": "5.2477", "clogs": "-5.418", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "82.06" }, { "name": "Conferoside", "pubchem_id": "70698299", "cdb_id": "CDB0074", "molecular_formula": "C30H38O10", "smiles": "CC1=CC(C2C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C)OC5C(C(C(C(O5)CO)O)O)O", "inchi_key": "RZYSMVMKUYBYJF-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "558.622", "clogp": "1.8067", "clogs": "-4.323", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "6", "polar_surface_area": "151.98" }, { "name": "Conferin", "pubchem_id": "129010563", "cdb_id": "CDB0075", "molecular_formula": "C16H18O6", "smiles": "COC1=C(C=CC(=C1)C2=COC3CC(C(CC3C2=O)O)O)O", "inchi_key": "WHYNRUXPRFHLFK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "306.313", "clogp": "0.0322", "clogs": "-2.182", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "2", "polar_surface_area": "96.22" }, { "name": "Ferocaulidin", "pubchem_id": "14865892", "cdb_id": "CDB0076", "molecular_formula": "C24H28O5", "smiles": "CC1=CC(=O)C2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C", "inchi_key": "HIQLOIOGTRDMIW-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "396.481", "clogp": "3.6438", "clogs": "-4.623", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Conferdione", "pubchem_id": "5179580", "cdb_id": "CDB0077", "molecular_formula": "C24H26O5", "smiles": "CC1=CC(=O)C2C(C(=O)CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C", "inchi_key": "DXVHSOMRFHJYQX-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "394.465", "clogp": "3.7875", "clogs": "-4.674", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "69.67" }, { "name": "Colladonin", "pubchem_id": "375430", "cdb_id": "CDB0078", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "FCWYNTDTQPCVPG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Colladonia triquetra", "total_molweight": "382.498", "clogp": "4.4305", "clogs": "-5.138", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Colladin", "pubchem_id": "1765141", "cdb_id": "CDB0079", "molecular_formula": "C26H32O5", "smiles": "CC(=O)OC1CCC2(C(C1(C)C)CCC(=C)C2COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "MNGYOFNIAOWXIT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Colladonia triquetra", "total_molweight": "424.535", "clogp": "4.9151", "clogs": "-5.548", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Badrakemin", "pubchem_id": "1771505", "cdb_id": "CDB0080", "molecular_formula": "C26H32O5", "smiles": "CC(=O)OC1CCC2(C(C1(C)C)CCC(=C)C2COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "MNGYOFNIAOWXIT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula badrakema", "total_molweight": "424.535", "clogp": "4.9151", "clogs": "-5.548", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Badrakemone", "pubchem_id": "101793077", "cdb_id": "CDB0081", "molecular_formula": "C24H28O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1=O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "PJXNPYBRJFKRPB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula nevskii", "total_molweight": "380.482", "clogp": "4.5742", "clogs": "-5.189", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Lehmferidin (Ferilin)", "pubchem_id": "26087982", "cdb_id": "CDB0082", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "FCWYNTDTQPCVPG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula lehmanni", "total_molweight": "382.498", "clogp": "4.4305", "clogs": "-5.138", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Cauferoside", "pubchem_id": "53316970", "cdb_id": "CDB0083", "molecular_formula": "C30H40O10", "smiles": "CC1(C(CCC2(C1C(CC(=C)C2COC3=CC4=C(C=C3)C=CC(=O)O4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C", "inchi_key": "QXUYLJHWIGWKRJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula conocaula", "total_molweight": "560.638", "clogp": "1.7413", "clogs": "-4.439", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "6", "polar_surface_area": "155.14" }, { "name": "Farnesiferol A (Mogoltadin)", "pubchem_id": "7067262", "cdb_id": "CDB0084", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "FCWYNTDTQPCVPG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "382.498", "clogp": "4.4305", "clogs": "-5.138", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Gummosin", "pubchem_id": "7092581", "cdb_id": "CDB0085", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "FCWYNTDTQPCVPG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula gummosa", "total_molweight": "382.498", "clogp": "4.4305", "clogs": "-5.138", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Polyanthinin", "pubchem_id": "103743787", "cdb_id": "CDB0086", "molecular_formula": "C27H34O5", "smiles": "C=C1CC[C@]2(C)C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1", "inchi_key": "FKTIVUFKTFDYDD-LONWNBDUSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula polyanthum", "total_molweight": "438.562", "clogp": "5.2466", "clogs": "-5.725", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Mogoltadone", "pubchem_id": "14865891", "cdb_id": "CDB0087", "molecular_formula": "C24H28O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1=O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "PJXNPYBRJFKRPB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula mogoltavica", "total_molweight": "380.482", "clogp": "4.5742", "clogs": "-5.189", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Isosamarcandin", "pubchem_id": "6442630", "cdb_id": "CDB0088", "molecular_formula": "C29H38O6", "smiles": "CC=C(C)C(=O)OC1CCC2(C(C1(C)C)CCC(C2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "UFPQYBAJCMMCRR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula microloba", "total_molweight": "482.615", "clogp": "5.3809", "clogs": "-5.631", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "82.06" }, { "name": "Samarcandin (Mogoltavidin)", "pubchem_id": "71587098", "cdb_id": "CDB0089", "molecular_formula": "C24H32O5", "smiles": "CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "WNANPKYNOALKIV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula samarcandica", "total_molweight": "400.513", "clogp": "3.6333", "clogs": "-4.785", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Samarcandone", "pubchem_id": "101285185", "cdb_id": "CDB0090", "molecular_formula": "C24H30O5", "smiles": "CC1(C2CCC(C(C2(CCC1=O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "KWFSFXRPFGONDD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula samarcandica", "total_molweight": "398.497", "clogp": "3.777", "clogs": "-4.836", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Nevskin", "pubchem_id": "495442", "cdb_id": "CDB0091", "molecular_formula": "C24H32O5", "smiles": "CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "WNANPKYNOALKIV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula nevskii", "total_molweight": "400.513", "clogp": "3.6333", "clogs": "-4.785", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Feshurin", "pubchem_id": "11873225", "cdb_id": "CDB0092", "molecular_formula": "C24H32O5", "smiles": "CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "WNANPKYNOALKIV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula schtschurowskiana", "total_molweight": "400.513", "clogp": "3.6333", "clogs": "-4.785", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Kokanidin", "pubchem_id": "126961508", "cdb_id": "CDB0093", "molecular_formula": "C26H34O6", "smiles": "CC(=O)OC1CCC2(C(C1(C)C)CCC(C2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "RIPKCRCUFJSKKD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kokanica", "total_molweight": "442.55", "clogp": "4.1179", "clogs": "-5.195", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Ferukrin", "pubchem_id": "11875840", "cdb_id": "CDB0094", "molecular_formula": "C24H32O5", "smiles": "CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "WNANPKYNOALKIV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula krylovii", "total_molweight": "400.513", "clogp": "3.6333", "clogs": "-4.785", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Deacetylkellerin", "pubchem_id": "7091630", "cdb_id": "CDB0095", "molecular_formula": "C24H32O5", "smiles": "CC1(C2CCC(C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "WNANPKYNOALKIV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kokanica", "total_molweight": "400.513", "clogp": "3.6333", "clogs": "-4.785", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Kellerin", "pubchem_id": "40580807", "cdb_id": "CDB0096", "molecular_formula": "C26H34O6", "smiles": "CC(=O)OC1CCC2(C(C1(C)C)CCC(C2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C", "inchi_key": "RIPKCRCUFJSKKD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula kelleri", "total_molweight": "442.55", "clogp": "4.1179", "clogs": "-5.195", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Kamolol", "pubchem_id": "191499", "cdb_id": "CDB0097", "molecular_formula": "C24H32O4", "smiles": "CC1CCC2(C(C(CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)C", "inchi_key": "VZHMLYJMPGDZPE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula penninervis", "total_molweight": "384.514", "clogp": "4.4567", "clogs": "-5.235", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Kamolone", "pubchem_id": "191500", "cdb_id": "CDB0098", "molecular_formula": "C24H30O4", "smiles": "CC1CCC2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C", "inchi_key": "RMXJARGUSLRHBH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula penninervis", "total_molweight": "382.498", "clogp": "4.6004", "clogs": "-5.286", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Kamolonol", "pubchem_id": "46883037", "cdb_id": "CDB0099", "molecular_formula": "C24H30O5", "smiles": "CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O", "inchi_key": "XYUJBOZUFFMPGO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula assafoetida", "total_molweight": "398.497", "clogp": "3.7483", "clogs": "-4.887", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Fecarpin", "pubchem_id": "101321345", "cdb_id": "CDB0100", "molecular_formula": "C24H32O4", "smiles": "CC1CCC2(C(C(CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)C", "inchi_key": "VZHMLYJMPGDZPE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula microcarpa", "total_molweight": "384.514", "clogp": "4.4567", "clogs": "-5.235", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Microlobin", "pubchem_id": "46882990", "cdb_id": "CDB0101", "molecular_formula": "C26H32O6", "smiles": "CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)OC(=O)C", "inchi_key": "PIGAODQEDMJGTF-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferula microloba", "total_molweight": "440.534", "clogp": "4.2329", "clogs": "-5.297", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "78.9" }, { "name": "Skimmin", "pubchem_id": "99693", "cdb_id": "CDB0102", "molecular_formula": "C15H16O8", "smiles": "C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "VPAOSFFTKWUGAD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Skimmia japonica", "total_molweight": "324.284", "clogp": "-0.8376", "clogs": "-1.96", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "125.68" }, { "name": "Isoapiosylskimmin", "pubchem_id": "10766203", "cdb_id": "CDB0103", "molecular_formula": "C20H24O12", "smiles": "C1C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C3)C=CC(=O)O4)CO)O)O)O)(CO)O", "inchi_key": "UUOIUESIXZINPC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica gigas", "total_molweight": "456.399", "clogp": "-2.1913", "clogs": "-1.52", "h_acceptors": "12", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "184.6" }, { "name": "Adicardin", "pubchem_id": "146156287", "cdb_id": "CDB0104", "molecular_formula": "C20H24O12", "smiles": "C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O", "inchi_key": "SXPBJYHKMRWZNA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Gmelina arborea", "total_molweight": "456.399", "clogp": "-2.1913", "clogs": "-1.52", "h_acceptors": "12", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "184.6" }, { "name": "Dauroside A", "pubchem_id": "101311687", "cdb_id": "CDB0105", "molecular_formula": "C15H16O9", "smiles": "C1=CC(=O)OC2=C1C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "MIDRSLXOVDOSTL-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Haplophyllum dauricum", "total_molweight": "340.283", "clogp": "-1.6077", "clogs": "-1.191", "h_acceptors": "9", "h_donors": "6", "rotatable_bonds": "2", "polar_surface_area": "156.91" }, { "name": "Angustifolin", "pubchem_id": "21575185", "cdb_id": "CDB0106", "molecular_formula": "C21H28O6", "smiles": "CC12CCCC3(C1C(OC2)OC)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O", "inchi_key": "OCIBRRBOOBNKJY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta angustifolia", "total_molweight": "376.447", "clogp": "1.4073", "clogs": "-3.067", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "82.06" }, { "name": "Crenulatin", "pubchem_id": "5316128", "cdb_id": "CDB0107", "molecular_formula": "C11H20O6", "smiles": "CC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O", "inchi_key": "ZEGGZNOPAPRAIG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "248.274", "clogp": "-0.7778", "clogs": "-0.873", "h_acceptors": "6", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "99.38" }, { "name": "Buntansin", "pubchem_id": "15627934", "cdb_id": "CDB0108", "molecular_formula": "C11H8O5", "smiles": "COC1=C(C=C2C=CC(=O)OC2=C1)C(=O)O", "inchi_key": "GQYZDAIERJIQDI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus grandis", "total_molweight": "220.18", "clogp": "0.9125", "clogs": "-2.401", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "72.83" }, { "name": "Peuruthenicin", "pubchem_id": "5748646", "cdb_id": "CDB0109", "molecular_formula": "C11H8O5", "smiles": "COC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)O", "inchi_key": "LEIVLXXHPABGQA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum ruthenicum", "total_molweight": "220.18", "clogp": "1.0647", "clogs": "-2.215", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "72.83" }, { "name": "Buntansin B", "pubchem_id": "101664569", "cdb_id": "CDB0110", "molecular_formula": "C14H14O5", "smiles": "COC1=C([C@@H](O)CC(C)=O)C=C2C=CC(=O)OC2=C1", "inchi_key": "IKTQFLXJWYKGDA-NSHDSACASA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus grandis", "total_molweight": "262.26", "clogp": "0.9726", "clogs": "-2.535", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "Demethylsuberosin", "pubchem_id": "5316525", "cdb_id": "CDB0111", "molecular_formula": "C14H14O3", "smiles": "CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C", "inchi_key": "FIDUIAPDSKSUGO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "230.262", "clogp": "3.1742", "clogs": "-3.013", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "46.53" }, { "name": "Suberosin", "pubchem_id": "68486", "cdb_id": "CDB0112", "molecular_formula": "C15H16O3", "smiles": "CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C", "inchi_key": "RSZDAYHEZSRVHS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Zanthoxylum suberosum", "total_molweight": "244.289", "clogp": "3.4499", "clogs": "-3.327", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "35.53" }, { "name": "Citrubuntin", "pubchem_id": "14077807", "cdb_id": "CDB0113", "molecular_formula": "C15H14O3", "smiles": "CC(=C)C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC", "inchi_key": "GHVNFLHFOPJJNP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus grandis", "total_molweight": "242.273", "clogp": "3.3933", "clogs": "-3.629", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "35.53" }, { "name": "Swietenol", "pubchem_id": "71439066", "cdb_id": "CDB0114", "molecular_formula": "C14H16O4", "smiles": "CC(C)(CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)O", "inchi_key": "GCEIHMYKBVGJLS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "248.277", "clogp": "2.1788", "clogs": "-2.827", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "66.76" }, { "name": "Suberenol", "pubchem_id": "5375166", "cdb_id": "CDB0115", "molecular_formula": "C15H16O4", "smiles": "CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O", "inchi_key": "LNFVZUMSDAIQDQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Zanthoxylum suberosum", "total_molweight": "260.288", "clogp": "2.3312", "clogs": "-3.276", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Thamnosmin", "pubchem_id": "90218", "cdb_id": "CDB0116", "molecular_formula": "C15H14O4", "smiles": "CC(=C)C1C(O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC", "inchi_key": "OWHKEKWVODZGMR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Thamnosma montana", "total_molweight": "258.272", "clogp": "2.346", "clogs": "-3.028", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.06" }, { "name": "Geijerin", "pubchem_id": "235195", "cdb_id": "CDB0117", "molecular_formula": "C15H16O4", "smiles": "CC(C)CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC", "inchi_key": "ZXVIZFSHTAUXCC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Geijera salicifolia", "total_molweight": "260.288", "clogp": "2.4257", "clogs": "-3.772", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "52.6" }, { "name": "Dehydrogeijerin", "pubchem_id": "620900", "cdb_id": "CDB0118", "molecular_formula": "C15H14O4", "smiles": "CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C", "inchi_key": "XJDSLGAFRQCARR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Geijera parviflora", "total_molweight": "258.272", "clogp": "2.5616", "clogs": "-3.508", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Peroxytamarin", "pubchem_id": "15108308", "cdb_id": "CDB0119", "molecular_formula": "C15H16O5", "smiles": "C=C(C)[C@H](CC1=C(OC)C=C2OC(=O)C=CC2=C1)OO", "inchi_key": "LZJVVLHCLPNUJM-LBPRGKRZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus sulcata", "total_molweight": "276.287", "clogp": "2.6969", "clogs": "-3.42", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Peucedanol", "pubchem_id": "44144279", "cdb_id": "CDB0120", "molecular_formula": "C20H26O10", "smiles": "CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O)O", "inchi_key": "DMCVVAVPFHUPNH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum japonicum", "total_molweight": "426.416", "clogp": "-0.8323", "clogs": "-2.314", "h_acceptors": "10", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "166.14" }, { "name": "Ulopterol (Pubesinol)", "pubchem_id": "176475", "cdb_id": "CDB0121", "molecular_formula": "C15H18O5", "smiles": "COC1=C(C[C@H](O)C(C)(C)O)C=C2C=CC(=O)OC2=C1", "inchi_key": "BNLKKFPQJANWMM-ZDUSSCGKSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Prangos uloptera", "total_molweight": "278.303", "clogp": "1.4327", "clogs": "-2.742", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Peujaponiside", "pubchem_id": "101665120", "cdb_id": "CDB0122", "molecular_formula": "C25H34O14", "smiles": "CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)O)O", "inchi_key": "DVLIAXKBIVLBKD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum japonicum", "total_molweight": "558.531", "clogp": "-2.186", "clogs": "-1.874", "h_acceptors": "14", "h_donors": "8", "rotatable_bonds": "9", "polar_surface_area": "225.06" }, { "name": "Thamnosmonin", "pubchem_id": "312089", "cdb_id": "CDB0123", "molecular_formula": "C15H16O5", "smiles": "CC(=C)C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O", "inchi_key": "PMZIJDMODGMWOR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Thamnosma montana", "total_molweight": "276.287", "clogp": "1.4247", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Hopeyhopin", "pubchem_id": "609122", "cdb_id": "CDB0124", "molecular_formula": "C15H14O5", "smiles": "COC1=C(C(=O)[C@H]2OC2(C)C)C=C2C=CC(=O)OC2=C1", "inchi_key": "VFKJAXDQCDDPCK-CQSZACIVSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Amyris madrensis", "total_molweight": "274.271", "clogp": "1.1308", "clogs": "-3.404", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "65.13" }, { "name": "Angelol J", "pubchem_id": "10087472", "cdb_id": "CDB0125", "molecular_formula": "C17H22O6", "smiles": "CCOC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O", "inchi_key": "SPEUNNBYNAGBGC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens f. biserrata", "total_molweight": "322.356", "clogp": "1.1968", "clogs": "-2.622", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "85.22" }, { "name": "Angelol G", "pubchem_id": "10362168", "cdb_id": "CDB0126", "molecular_formula": "C20H24O7", "smiles": "CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O", "inchi_key": "BAHUBXAYVOCLNA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "376.404", "clogp": "2.1102", "clogs": "-3.04", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Angelol H", "pubchem_id": "44144314", "cdb_id": "CDB0127", "molecular_formula": "C20H24O7", "smiles": "CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O", "inchi_key": "BAHUBXAYVOCLNA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "376.404", "clogp": "2.1102", "clogs": "-3.04", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Angelitriol", "pubchem_id": "10017318", "cdb_id": "CDB0128", "molecular_formula": "C15H18O6", "smiles": "CC(C)(C(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O", "inchi_key": "PCSZTTAMZGNQNB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "294.302", "clogp": "0.3626", "clogs": "-2.194", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "96.22" }, { "name": "Angelol C", "pubchem_id": "23259941", "cdb_id": "CDB0129", "molecular_formula": "C20H26O7", "smiles": "CCC(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O", "inchi_key": "LEQFGQJFFOQFOZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "378.419", "clogp": "1.9743", "clogs": "-3.304", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "102.29" }, { "name": "Angelol B", "pubchem_id": "10022392", "cdb_id": "CDB0130", "molecular_formula": "C20H24O7", "smiles": "CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O", "inchi_key": "GFMYIOGFYYHKLA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "376.404", "clogp": "2.1102", "clogs": "-3.04", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Angelol (Angelol A)", "pubchem_id": "21669994", "cdb_id": "CDB0131", "molecular_formula": "C20H24O7", "smiles": "CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O", "inchi_key": "GFMYIOGFYYHKLA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens", "total_molweight": "376.404", "clogp": "2.1102", "clogs": "-3.04", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Angeloside A", "pubchem_id": "44202793", "cdb_id": "CDB0132", "molecular_formula": "C26H34O12", "smiles": "CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "JQRINLSNXYJBIC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Coelopleurum gmelinii", "total_molweight": "538.544", "clogp": "0.2731", "clogs": "-2.74", "h_acceptors": "12", "h_donors": "5", "rotatable_bonds": "10", "polar_surface_area": "181.44" }, { "name": "Angelol K", "pubchem_id": "10248936", "cdb_id": "CDB0133", "molecular_formula": "C20H24O7", "smiles": "CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O", "inchi_key": "BAHUBXAYVOCLNA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens f. biserrata", "total_molweight": "376.404", "clogp": "2.1102", "clogs": "-3.04", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Angelol L", "pubchem_id": "15230415", "cdb_id": "CDB0134", "molecular_formula": "C20H26O7", "smiles": "CC(C)CC(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O", "inchi_key": "WPJFTNISWIMPLM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica pubescens f. biserrata", "total_molweight": "378.419", "clogp": "1.9743", "clogs": "-3.304", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "102.29" }, { "name": "Micromelin (Micromelumin)", "pubchem_id": "146157326", "cdb_id": "CDB0135", "molecular_formula": "C15H12O6", "smiles": "CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC", "inchi_key": "VIORQNDMAWQQCV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Micromelum minutum", "total_molweight": "288.254", "clogp": "0.412", "clogs": "-2.631", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "74.36" }, { "name": "Ostruthin", "pubchem_id": "5281420", "cdb_id": "CDB0136", "molecular_formula": "C19H22O3", "smiles": "CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C", "inchi_key": "INBMTJJPUABOQJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "298.381", "clogp": "5.346", "clogs": "-3.989", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "46.53" }, { "name": "Peucenol (Peumorisin)", "pubchem_id": "71438144", "cdb_id": "CDB0137", "molecular_formula": "C18H20O3", "smiles": "CC1(C)C=C[C@@](C)(C2=C(O)C=C3OC(=O)C=CC3=C2)CC1", "inchi_key": "TZIJCRYUQXPGEI-GOSISDBHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum morisonii", "total_molweight": "284.354", "clogp": "3.3859", "clogs": "-4.239", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "46.53" }, { "name": "Naphthoherniarin", "pubchem_id": "363452", "cdb_id": "CDB0138", "molecular_formula": "C22H16O6", "smiles": "CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C4C(=C3)C=CC(=O)O4)OC", "inchi_key": "MSDIEAZOLJWCBV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta graveolens", "total_molweight": "376.363", "clogp": "3.1384", "clogs": "-6.103", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "78.9" }, { "name": "Acrimarine B", "pubchem_id": "14192331", "cdb_id": "CDB0139", "molecular_formula": "C31H29NO8", "smiles": "COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C([C@@H](C=C(C)C)C3=C(OC)C=C4OC(=O)C=CC4=C3)=C(OC)C=C1N2", "inchi_key": "GYFLCSOBRHGLCZ-IBGZPJMESA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus funadoko", "total_molweight": "543.57", "clogp": "5.8171", "clogs": "-6.826", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "112.55" }, { "name": "Acrimarine C", "pubchem_id": "14192332", "cdb_id": "CDB0140", "molecular_formula": "C30H27NO8", "smiles": "COC1=CC(O)=C2C(=O)C3=C(NC2=C1[C@@H](C=C(C)C)C1=C(OC)C=C2OC(=O)C=CC2=C1)C(OC)=C(O)C=C3", "inchi_key": "MKHSQXGFTMXXLB-SFHVURJKSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus funadoko", "total_molweight": "529.543", "clogp": "5.5414", "clogs": "-6.512", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "6", "polar_surface_area": "123.55" }, { "name": "Acrimarine D", "pubchem_id": "14886045", "cdb_id": "CDB0141", "molecular_formula": "C31H29NO8", "smiles": "COC1=CC(O)=C2C(=O)C3=C(NC2=C1[C@@H](C=C(C)C)C1=C(OC)C=C2OC(=O)C=CC2=C1)C(OC)=C(OC)C=C3", "inchi_key": "CSICEUBOWFUIAN-IBGZPJMESA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus funadoko", "total_molweight": "543.57", "clogp": "5.8171", "clogs": "-6.826", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "112.55" }, { "name": "Acrimarine E", "pubchem_id": "14886046", "cdb_id": "CDB0142", "molecular_formula": "C30H27NO8", "smiles": "COC1=C([C@H](C=C(C)C)C2=C(OC)C=C3NC4=C(C=CC(O)=C4OC)C(=O)C3=C2O)C=C2C=CC(=O)OC2=C1", "inchi_key": "BUGYRWXAPBSPAH-SFHVURJKSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus funadoko", "total_molweight": "529.543", "clogp": "5.5414", "clogs": "-6.512", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "6", "polar_surface_area": "123.55" }, { "name": "Acrimarine F", "pubchem_id": "5491701", "cdb_id": "CDB0143", "molecular_formula": "C31H29NO8", "smiles": "COC1=C([C@H](C=C(C)C)C2=C(OC)C=C3C(=C2O)C(=O)C2=C(C(OC)=C(O)C=C2)N3C)C=C2C=CC(=O)OC2=C1", "inchi_key": "SVXRUUBPUPCCBL-IBGZPJMESA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus funadoko", "total_molweight": "543.57", "clogp": "5.6075", "clogs": "-6.99", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "114.76" }, { "name": "Acrimarine H", "pubchem_id": "14702537", "cdb_id": "CDB0144", "molecular_formula": "C30H27NO7", "smiles": "COC1=C([C@H](C=C(C)C)C2=C(OC)C=C3C(=C2O)C(=O)C2=CC=CC(O)=C2N3C)C=C2C=CC(=O)OC2=C1", "inchi_key": "LUTVFOXEXBZKQE-IBGZPJMESA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus unshiu x C. sinensis", "total_molweight": "513.544", "clogp": "5.6775", "clogs": "-6.972", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "105.53" }, { "name": "Acrimarine I", "pubchem_id": "102145465", "cdb_id": "CDB0145", "molecular_formula": "C34H31NO7", "smiles": "COC1=C([C@H](C=C(C)C)C2=C3OC(C)(C)C=CC3=C3C(=C2O)C(=O)C2=CC=CC(O)=C2N3C)C=C2C=CC(=O)OC2=C1", "inchi_key": "GSUYTELQWICLMF-QFIPXVFZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ortus paradisi x C. tangerina", "total_molweight": "565.62", "clogp": "6.7742", "clogs": "-8.213", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "105.53" }, { "name": "Acrimarine J", "pubchem_id": "131752805", "cdb_id": "CDB0146", "molecular_formula": "C35H33NO8", "smiles": "COC1=C([C@H](C=C(C)C)C2=C3OC(C)(C)C=CC3=C3C(=C2O)C(=O)C2=C(C(OC)=C(O)C=C2)N3C)C=C2C=CC(=O)OC2=C1", "inchi_key": "ZWXOIPZATSFFPY-QFIPXVFZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "595.646", "clogp": "6.7042", "clogs": "-8.231", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "114.76" }, { "name": "Acrimarine N", "pubchem_id": "131752938", "cdb_id": "CDB0147", "molecular_formula": "C32H31NO8", "smiles": "COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C([C@@H](C=C(C)C)C3=C(OC)C=C4OC(=O)C=CC4=C3)=C(OC)C=C1N2C", "inchi_key": "DRQKNTLMXYUGTO-FQEVSTJZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "557.597", "clogp": "5.8832", "clogs": "-7.304", "h_acceptors": "9", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "103.76" }, { "name": "Ammirin", "pubchem_id": "759292", "cdb_id": "CDB0148", "molecular_formula": "C14H12O3", "smiles": "CC(=C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "VMWUHWZFDITAOL-LLVKDONJSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ammi majus", "total_molweight": "228.246", "clogp": "2.9232", "clogs": "-3.448", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "Isoangenomalin", "pubchem_id": "611672", "cdb_id": "CDB0149", "molecular_formula": "C14H12O3", "smiles": "CC(=C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "VMWUHWZFDITAOL-LLVKDONJSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Scaevola lobelia", "total_molweight": "228.246", "clogp": "2.9232", "clogs": "-3.448", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "Nodakenetin", "pubchem_id": "26305", "cdb_id": "CDB0150", "molecular_formula": "C14H14O4", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O", "inchi_key": "FWYSBEAFFPBAQU-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica decursiva", "total_molweight": "246.261", "clogp": "1.8611", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Nodakenin", "pubchem_id": "73191", "cdb_id": "CDB0151", "molecular_formula": "C20H24O9", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "HXCGUCZXPFBNRD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "408.402", "clogp": "0.024", "clogs": "-2.795", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "134.91" }, { "name": "Decuroside I", "pubchem_id": "122169321", "cdb_id": "CDB0152", "molecular_formula": "C26H34O14", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O", "inchi_key": "AUYDWCKBYROHJQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "570.542", "clogp": "-1.8131", "clogs": "-2.495", "h_acceptors": "14", "h_donors": "7", "rotatable_bonds": "7", "polar_surface_area": "214.06" }, { "name": "Decuroside Iii", "pubchem_id": "442125", "cdb_id": "CDB0153", "molecular_formula": "C26H34O14", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O", "inchi_key": "FBXYOMVTZDVTHK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "570.542", "clogp": "-1.8131", "clogs": "-2.495", "h_acceptors": "14", "h_donors": "7", "rotatable_bonds": "7", "polar_surface_area": "214.06" }, { "name": "Tschuin (Chuin)", "pubchem_id": "101311662", "cdb_id": "CDB0154", "molecular_formula": "C22H18O7", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C(=O)C4=CC=C(C=C4)O", "inchi_key": "RNTJDJDUXWVMJY-GOSISDBHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli tschuense", "total_molweight": "394.378", "clogp": "2.5536", "clogs": "-4.525", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "99.13" }, { "name": "Secorin", "pubchem_id": "101311663", "cdb_id": "CDB0155", "molecular_formula": "C23H20O6", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C=CC4=CC=C(C=C4)O", "inchi_key": "RKAIOFHOPUEFQQ-HXUWFJFHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli coronatum", "total_molweight": "392.406", "clogp": "3.773", "clogs": "-4.749", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Marmesin", "pubchem_id": "334704", "cdb_id": "CDB0156", "molecular_formula": "C14H14O4", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O", "inchi_key": "FWYSBEAFFPBAQU-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "246.261", "clogp": "1.8611", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Ammajin (Marmesinin)", "pubchem_id": "216283", "cdb_id": "CDB0157", "molecular_formula": "C20H24O9", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "HXCGUCZXPFBNRD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ammi majus", "total_molweight": "408.402", "clogp": "0.024", "clogs": "-2.795", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "134.91" }, { "name": "Seseliflorin", "pubchem_id": "90471425", "cdb_id": "CDB0158", "molecular_formula": "C18H18O5S", "smiles": "CSC=CC(=O)OC(C)(C)[C@@H]1CC2=C(C=C3OC(=O)C=CC3=C2)O1", "inchi_key": "QYKVXEXDHLGBTM-HNNXBMFYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli sesseliflorum", "total_molweight": "346.402", "clogp": "2.6578", "clogs": "-4.096", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "87.13" }, { "name": "Deltoin", "pubchem_id": "906525", "cdb_id": "CDB0159", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "HHNCJFKRMZDTHW-MRXNPFEDSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum deltoideum", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Prantschimgin", "pubchem_id": "25785", "cdb_id": "CDB0160", "molecular_formula": "C19H20O5", "smiles": "CC(COC(=O)C=C(C)C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "FZZIJTGITFAJET-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Prangos tschimganica", "total_molweight": "328.363", "clogp": "3.5415", "clogs": "-3.884", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Felamidin", "pubchem_id": "1042895", "cdb_id": "CDB0161", "molecular_formula": "C21H18O5", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4", "inchi_key": "VIPXLQMQEIDXMH-GOSISDBHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ferulago meoides", "total_molweight": "350.369", "clogp": "3.7895", "clogs": "-4.675", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Sprengelianin", "pubchem_id": "6183350", "cdb_id": "CDB0162", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "HHNCJFKRMZDTHW-MRXNPFEDSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Heracleum sprengelianum", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Oreoselone", "pubchem_id": "2841563", "cdb_id": "CDB0163", "molecular_formula": "C14H12O4", "smiles": "CC(C)C1C(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "PYTXVUBIYABGPG-CQSZACIVSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "", "total_molweight": "244.245", "clogp": "2.1698", "clogs": "-3.726", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "52.6" }, { "name": "Smyrniorin", "pubchem_id": "101967026", "cdb_id": "CDB0164", "molecular_formula": "C18H18O7", "smiles": "CC(=O)OC1C(OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)OC(=O)C", "inchi_key": "MPSHHPOBEKGMGA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Smyrniopsis aucheri", "total_molweight": "346.334", "clogp": "2.1043", "clogs": "-3.367", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Smyrnioridin", "pubchem_id": "101306771", "cdb_id": "CDB0165", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(OC2=C1C=C3C=CC(=O)OC3=C2)C(C)(C)OC(=O)C", "inchi_key": "JSIFZCDOTCKEGQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Smyrniopsis aucheri", "total_molweight": "386.399", "clogp": "3.3673", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Decuroside V", "pubchem_id": "154572709", "cdb_id": "CDB0166", "molecular_formula": "C20H24O10", "smiles": "CC(C)(C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "KLPNFWKZLQAVTH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "424.401", "clogp": "-0.702", "clogs": "-2.247", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Xanthoarnol", "pubchem_id": "11482406", "cdb_id": "CDB0167", "molecular_formula": "C14H14O5", "smiles": "CC(C)(C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O", "inchi_key": "AIQSGHBQRRSBCN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Xanthoxylum arnottianum", "total_molweight": "262.26", "clogp": "1.1351", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Pterybinthinone", "pubchem_id": "191959", "cdb_id": "CDB0168", "molecular_formula": "C14H14O5", "smiles": "CC(C)(O)[C@]1(O)CC2=C(C=C3OC(=O)C=CC3=C2)O1", "inchi_key": "UCDAWFNICCNZOP-AWEZNQCLSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Pteryxia terebinthina var. terebinthina", "total_molweight": "262.26", "clogp": "1.4502", "clogs": "-2.778", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Dorsteniol", "pubchem_id": "71438319", "cdb_id": "CDB0169", "molecular_formula": "C14H14O5", "smiles": "CC(CO)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O", "inchi_key": "JWWIYTKCAJCERS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Dorstenia contrajerva", "total_molweight": "262.26", "clogp": "0.9344", "clogs": "-2.588", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "75.99" }, { "name": "Psoralen (Ficusin)", "pubchem_id": "6199", "cdb_id": "CDB0170", "molecular_formula": "C11H6O3", "smiles": "C1=CC(=O)OC2=CC3=C(C=CO3)C=C21", "inchi_key": "ZCCUUQDIBDJBTK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Psoralea corylifolia, Ficus carica", "total_molweight": "186.166", "clogp": "1.949", "clogs": "-3.529", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "39.44" }, { "name": "Arnocoumarin", "pubchem_id": "44147996", "cdb_id": "CDB0171", "molecular_formula": "C14H10O3", "smiles": "CC(=C)C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "ILVSRSSJBQSUJM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Xanthoxylum arnottianum", "total_molweight": "226.23", "clogp": "2.9263", "clogs": "-4.087", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "39.44" }, { "name": "Peucedanin (Oreoselone Methyl Ether)", "pubchem_id": "8616", "cdb_id": "CDB0172", "molecular_formula": "C15H14O4", "smiles": "CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC", "inchi_key": "YQBNJPACAUPNLV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum officinale", "total_molweight": "258.272", "clogp": "3.12", "clogs": "-4.442", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "48.67" }, { "name": "Prangosine", "pubchem_id": "177596", "cdb_id": "CDB0173", "molecular_formula": "C14H13NO3", "smiles": "CC(C)(C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)N", "inchi_key": "IFPBIHSHJPJPCA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Prangos pabularia", "total_molweight": "243.261", "clogp": "1.8811", "clogs": "-3.998", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "65.46" }, { "name": "Aegelinol", "pubchem_id": "600671", "cdb_id": "CDB0174", "molecular_formula": "C14H14O4", "smiles": "CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C", "inchi_key": "BGXFQDFSVDZUIW-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Aegle marmelos", "total_molweight": "246.261", "clogp": "1.8358", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Agasyllin", "pubchem_id": "15596603", "cdb_id": "CDB0175", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)O[C@H]1CC2=CC3=C(C=C2OC1=O)C(C)(C)C=CO3", "inchi_key": "GRMGLFLWIKMFAE-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Agasyllis latifolia", "total_molweight": "328.363", "clogp": "3.308", "clogs": "-4.2", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Decursinol", "pubchem_id": "442127", "cdb_id": "CDB0176", "molecular_formula": "C14H14O4", "smiles": "CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C", "inchi_key": "BGXFQDFSVDZUIW-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica gigas", "total_molweight": "246.261", "clogp": "1.8358", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Decursin", "pubchem_id": "442126", "cdb_id": "CDB0177", "molecular_formula": "C19H20O5", "smiles": "CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C", "inchi_key": "CUKSFECWKQBVED-MRXNPFEDSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica decursiva", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Graveolone", "pubchem_id": "177751", "cdb_id": "CDB0178", "molecular_formula": "C14H12O4", "smiles": "CC1(CC(=O)C2=C(O1)C=C3C(=C2)C=CC(=O)O3)C", "inchi_key": "WEDGVCZUPFZNDE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Anethum graveolens", "total_molweight": "244.245", "clogp": "2.1371", "clogs": "-3.675", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "52.6" }, { "name": "Peuarin", "pubchem_id": "101316837", "cdb_id": "CDB0179", "molecular_formula": "C20H22O6", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)OC", "inchi_key": "VGPPSZXNPGNBJV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum arenarium", "total_molweight": "358.389", "clogp": "3.2853", "clogs": "-3.521", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "71.06" }, { "name": "Xanthalin", "pubchem_id": "6450241", "cdb_id": "CDB0180", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C(=CC)C", "inchi_key": "LBKPHBYDOWPFMZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Xanthogalum purpurascens", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Peuarenarine", "pubchem_id": "5868511", "cdb_id": "CDB0181", "molecular_formula": "C24H26O8", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)OC(=O)C4(C(O4)C)C", "inchi_key": "SHZIIRHXBSCNRY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum arenarium", "total_molweight": "442.462", "clogp": "3.1742", "clogs": "-4.135", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "100.66" }, { "name": "Peuarenine", "pubchem_id": "3084679", "cdb_id": "CDB0182", "molecular_formula": "C24H26O9", "smiles": "CC1C(O1)(C)C(=O)OC2C(C(OC3=C2C=C4C=CC(=O)OC4=C3)(C)C)OC(=O)C5(C(O5)C)C", "inchi_key": "XVGNCXGTKQLGAI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum arenarium", "total_molweight": "458.461", "clogp": "1.7434", "clogs": "-4.031", "h_acceptors": "9", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "113.19" }, { "name": "Peuchloridin", "pubchem_id": "101286260", "cdb_id": "CDB0183", "molecular_formula": "C24H28Cl2O9", "smiles": "CC(C(C)(C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C(C)(C(C)Cl)O)O)Cl", "inchi_key": "RNLMARCKTLBYFJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum arenarium", "total_molweight": "531.383", "clogp": "2.9768", "clogs": "-4.521", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "128.59" }, { "name": "( + )-Decursidinol", "pubchem_id": "10355323", "cdb_id": "CDB0184", "molecular_formula": "C14H14O5", "smiles": "CC1(C(C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O)C", "inchi_key": "SLXYBYCLCBXBFK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "", "total_molweight": "262.26", "clogp": "1.1098", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "75.99" }, { "name": "Decursitin D", "pubchem_id": "122169319", "cdb_id": "CDB0185", "molecular_formula": "C19H20O6", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O", "inchi_key": "AESJNSAMTDSWJU-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "344.362", "clogp": "2.8574", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Pd-C-Ii", "pubchem_id": "122169320", "cdb_id": "CDB0186", "molecular_formula": "C19H20O6", "smiles": "CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O)C", "inchi_key": "ZXBLITQYGGJILQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "344.362", "clogp": "2.8574", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Decursitin B", "pubchem_id": "21581509", "cdb_id": "CDB0187", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C", "inchi_key": "MUBXKIDUHCCWJE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum decursivum", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Andelin", "pubchem_id": "101306694", "cdb_id": "CDB0188", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C", "inchi_key": "MUBXKIDUHCCWJE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica decursiva", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Decursidin", "pubchem_id": "15521791", "cdb_id": "CDB0189", "molecular_formula": "C24H26O7", "smiles": "CC(=CC(=O)OC1C(C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C", "inchi_key": "SYRXQLPUGCYKFH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica decursiva", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Palodesangren C", "pubchem_id": "10696160", "cdb_id": "CDB0190", "molecular_formula": "C30H26O6", "smiles": "CC1=CC2C(C(C1)C3=CC=C(C=C3)O)C(OC4=C2C=C5C=CC(=O)OC5=C4)C6=C(C=C(C=C6)O)OC", "inchi_key": "PRFNZHGCOFIZAC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Brosimum rubescens", "total_molweight": "482.53", "clogp": "6.0683", "clogs": "-5.81", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "85.22" }, { "name": "Palodesangren D", "pubchem_id": "10005461", "cdb_id": "CDB0191", "molecular_formula": "C30H26O6", "smiles": "CC1=CC2C(C(C1)C3=C(C=C(C=C3)O)OC)C(OC4=C2C=C5C=CC(=O)OC5=C4)C6=CC=C(C=C6)O", "inchi_key": "YECGSLHMDGBPTB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Brosimum rubescens", "total_molweight": "482.53", "clogp": "6.0683", "clogs": "-5.81", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "85.22" }, { "name": "Palodesangren A", "pubchem_id": "10696654", "cdb_id": "CDB0192", "molecular_formula": "C30H26O7", "smiles": "CC1=CC2C(C(C1)C3=CC(=C(C=C3)O)O)C(OC4=C2C=C5C=CC(=O)OC5=C4)C6=C(C=C(C=C6)O)OC", "inchi_key": "AAEFZQHINRCTBX-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Brosimum rubescens", "total_molweight": "498.529", "clogp": "5.7226", "clogs": "-5.514", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "105.45" }, { "name": "Palodesangren B", "pubchem_id": "10648988", "cdb_id": "CDB0193", "molecular_formula": "C30H26O7", "smiles": "CC1=CC2C(C(C1)C3=C(C=C(C=C3)O)OC)C(OC4=C2C=C5C=CC(=O)OC5=C4)C6=CC(=C(C=C6)O)O", "inchi_key": "VKFBYVPUKNMLSC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Brosimum rubescens", "total_molweight": "498.529", "clogp": "5.7226", "clogs": "-5.514", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "105.45" }, { "name": "Palodesangren E", "pubchem_id": "10255841", "cdb_id": "CDB0194", "molecular_formula": "C31H28O7", "smiles": "CC1=CC2C(C(C1)C3=C(C=C(C=C3)O)OC)C(OC4=C2C=C5C=CC(=O)OC5=C4)C6=C(C=C(C=C6)O)OC", "inchi_key": "BKCPZBIJQGQCCP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Brosimum rubescens", "total_molweight": "512.556", "clogp": "5.9983", "clogs": "-5.828", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "94.45" }, { "name": "Xanthyletin", "pubchem_id": "65188", "cdb_id": "CDB0195", "molecular_formula": "C14H12O3", "smiles": "CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C", "inchi_key": "QOTBQNVNUBKJMS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Xanthoxylum americanum", "total_molweight": "228.246", "clogp": "2.5241", "clogs": "-3.629", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "35.53" }, { "name": "Gynurone", "pubchem_id": "101326878", "cdb_id": "CDB0196", "molecular_formula": "C19H20O5", "smiles": "CC1CC2C(C1O)C(=O)C(C3=C(O2)C=C4C(=C3)C=CC(=O)O4)(C)C", "inchi_key": "ZRASJWQDWXPKAD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Gynura crepioides", "total_molweight": "328.363", "clogp": "2.2098", "clogs": "-4.241", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "72.83" }, { "name": "Murrayacarpin A", "pubchem_id": "1051542", "cdb_id": "CDB0197", "molecular_formula": "C11H10O4", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)CO", "inchi_key": "LKHUOTSOCUDANT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "206.196", "clogp": "0.8301", "clogs": "-2.272", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Paniculal", "pubchem_id": "11275724", "cdb_id": "CDB0198", "molecular_formula": "C11H8O4", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)C=O", "inchi_key": "AOXODSXRUFTUGB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "204.181", "clogp": "1.3607", "clogs": "-2.712", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "52.6" }, { "name": "Kiyomal", "pubchem_id": "14184382", "cdb_id": "CDB0199", "molecular_formula": "C12H10O4", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)CC=O", "inchi_key": "UIIMGHCYYQVNIS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus unshiu x C. sinensis x C. iyo", "total_molweight": "218.207", "clogp": "1.0479", "clogs": "-2.599", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Isomurralonginol Acetate", "pubchem_id": "13917402", "cdb_id": "CDB0200", "molecular_formula": "C17H18O5", "smiles": "C=C(C)[C@H](COC(C)=O)C1=C(OC)C=CC2=C1OC(=O)C=C2", "inchi_key": "KJRYZFDEVYMOEY-ZDUSSCGKSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya exotica", "total_molweight": "302.325", "clogp": "3.0476", "clogs": "-3.495", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "61.83" }, { "name": "Isomurralonginol Isovalerate", "pubchem_id": "45359775", "cdb_id": "CDB0201", "molecular_formula": "C20H24O5", "smiles": "C=C(C)[C@H](COC(=O)CC(C)C)C1=C(OC)C=CC2=C1OC(=O)C=C2", "inchi_key": "CSGAUVGJICYHPH-HNNXBMFYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "344.406", "clogp": "4.1747", "clogs": "-4.195", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "61.83" }, { "name": "Murralongin", "pubchem_id": "179620", "cdb_id": "CDB0202", "molecular_formula": "C15H14O4", "smiles": "CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C", "inchi_key": "PBAZKMWQUBDDLZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya elongata", "total_molweight": "258.272", "clogp": "2.2058", "clogs": "-2.857", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Citrusal", "pubchem_id": "5319433", "cdb_id": "CDB0203", "molecular_formula": "C15H16O4", "smiles": "CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O", "inchi_key": "VCYVDHAWDPDCKW-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "260.288", "clogp": "2.2864", "clogs": "-3.206", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "52.6" }, { "name": "Microminutin", "pubchem_id": "5319827", "cdb_id": "CDB0204", "molecular_formula": "C15H12O5", "smiles": "CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "AZYVCLJYWIHOAD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Micromelum minutum", "total_molweight": "272.255", "clogp": "1.1676", "clogs": "-2.598", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "61.83" }, { "name": "Osthenol", "pubchem_id": "5320318", "cdb_id": "CDB0205", "molecular_formula": "C14H14O3", "smiles": "CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C", "inchi_key": "RAKJVIPCCGXHHS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica archangelica", "total_molweight": "230.262", "clogp": "3.1742", "clogs": "-3.013", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "46.53" }, { "name": "Osthol", "pubchem_id": "10228", "cdb_id": "CDB0206", "molecular_formula": "C15H16O3", "smiles": "CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C", "inchi_key": "MBRLOUHOWLUMFF-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Imperatoria ostruthium", "total_molweight": "244.289", "clogp": "3.4499", "clogs": "-3.327", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "35.53" }, { "name": "Ramosin", "pubchem_id": "363268", "cdb_id": "CDB0207", "molecular_formula": "C36H32O13", "smiles": "CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC(=C3O)C5(C6=C(C(=CC=C6)O)C(=O)C7=C5C=C(C=C7O)C)O", "inchi_key": "RYMXHLGOQKJLJM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Haplophyllum ramosissimum", "total_molweight": "672.637", "clogp": "1.7055", "clogs": "-5.263", "h_acceptors": "13", "h_donors": "10", "rotatable_bonds": "3", "polar_surface_area": "245.67" }, { "name": "Myrsellin", "pubchem_id": "188480", "cdb_id": "CDB0208", "molecular_formula": "C19H22O4", "smiles": "CC(C)=CCC1=C(OC[C@@H]2OC2(C)C)C=CC2=C1OC(=O)C=C2", "inchi_key": "XHFJLTKCCPBDNN-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Myrtopsis sellingii", "total_molweight": "314.38", "clogp": "3.6884", "clogs": "-3.959", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "48.06" }, { "name": "Myrsellinol", "pubchem_id": "188481", "cdb_id": "CDB0209", "molecular_formula": "C19H24O5", "smiles": "CC(C)=CCC1=C(OC[C@H](O)C(C)(C)O)C=CC2=C1OC(=O)C=C2", "inchi_key": "WCRIXDCUKSRGRM-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Myrtopsis sellingii", "total_molweight": "332.395", "clogp": "3.102", "clogs": "-3.478", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "75.99" }, { "name": "Vellein", "pubchem_id": "447275638", "cdb_id": "CDB0210", "molecular_formula": "C20H24O8", "smiles": "CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O", "inchi_key": "QPAYBYCPZSAASE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Velleia discophora", "total_molweight": "392.403", "clogp": "1.1849", "clogs": "-2.899", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "125.68" }, { "name": "Cis-Dehydroosthol", "pubchem_id": "13917397", "cdb_id": "CDB0211", "molecular_formula": "C15H14O3", "smiles": "CC(=C)C=CC1=C(C=CC2=C1OC(=O)C=C2)OC", "inchi_key": "PJCYDTKNZVGNGP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya exotica", "total_molweight": "242.273", "clogp": "3.3933", "clogs": "-3.629", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "35.53" }, { "name": "Auraptenol", "pubchem_id": "13343540", "cdb_id": "CDB0212", "molecular_formula": "C15H16O4", "smiles": "C=C(C)[C@@H](O)CC1=C(OC)C=CC2=C1OC(=O)C=C2", "inchi_key": "SQSRYWNOKPJENY-LBPRGKRZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus aurantium", "total_molweight": "260.288", "clogp": "2.4948", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "55.76" }, { "name": "Murraol", "pubchem_id": "15593213", "cdb_id": "CDB0213", "molecular_formula": "C15H16O4", "smiles": "CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O", "inchi_key": "MDKAWXCQYALXRL-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya exotica", "total_molweight": "260.288", "clogp": "2.3312", "clogs": "-3.276", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Phebalosin", "pubchem_id": "188300", "cdb_id": "CDB0214", "molecular_formula": "C15H14O4", "smiles": "CC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "YTDNHMHONBWCBV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Phebalium tuberculosum", "total_molweight": "258.272", "clogp": "2.346", "clogs": "-3.028", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.06" }, { "name": "Meranzin (Aurapten)", "pubchem_id": "1803558", "cdb_id": "CDB0215", "molecular_formula": "C15H16O4", "smiles": "COC1=C(C[C@@H]2OC2(C)C)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "LSZONYLDFHGRDP-LBPRGKRZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus aurantium", "total_molweight": "260.288", "clogp": "2.0191", "clogs": "-3.223", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.06" }, { "name": "Poncimarin", "pubchem_id": "53909371", "cdb_id": "CDB0216", "molecular_formula": "C19H22O5", "smiles": "CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C", "inchi_key": "ICRMRGFEHCUSRS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Poncirus trifoliata", "total_molweight": "330.379", "clogp": "2.2576", "clogs": "-3.855", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "60.59" }, { "name": "Micropubescin", "pubchem_id": "14185882", "cdb_id": "CDB0217", "molecular_formula": "C15H14O4", "smiles": "CC(=C)CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC", "inchi_key": "JNSXMHXBHMBHCB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Micromelum pubescens", "total_molweight": "258.272", "clogp": "2.6283", "clogs": "-3.675", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "52.6" }, { "name": "Isomeranzin", "pubchem_id": "473252", "cdb_id": "CDB0218", "molecular_formula": "C15H16O4", "smiles": "CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC", "inchi_key": "OMOYQLRHKFGVGN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Skimmia japonica", "total_molweight": "260.288", "clogp": "2.261", "clogs": "-3.243", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "52.6" }, { "name": "Anisocoumarin E", "pubchem_id": "14376446", "cdb_id": "CDB0219", "molecular_formula": "C19H22O4", "smiles": "CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC=C(C)C", "inchi_key": "XWQPFCRDLSVCLK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena anisata", "total_molweight": "314.38", "clogp": "3.9303", "clogs": "-3.979", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "52.6" }, { "name": "Isoponcimarin", "pubchem_id": "49767686", "cdb_id": "CDB0220", "molecular_formula": "C19H22O5", "smiles": "CC(C)C(=O)CC1=C(OC[C@@H]2OC2(C)C)C=CC2=C1OC(=O)C=C2", "inchi_key": "GQNWYSYOSQOHAT-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Poncirus trifoliata", "total_molweight": "330.379", "clogp": "2.4995", "clogs": "-3.875", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "65.13" }, { "name": "Triphasiol", "pubchem_id": "157953", "cdb_id": "CDB0221", "molecular_formula": "C19H24O6", "smiles": "CC(C)C(=O)CC1=C(OC[C@H](O)C(C)(C)O)C=CC2=C1OC(=O)C=C2", "inchi_key": "DMSHDRKZHASQRO-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Triphasia trifohata", "total_molweight": "348.394", "clogp": "1.9131", "clogs": "-3.394", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "93.06" }, { "name": "Murrayone", "pubchem_id": "5319964", "cdb_id": "CDB0222", "molecular_formula": "C15H14O4", "smiles": "CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC", "inchi_key": "IISMOXLSZASLDD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya exotica", "total_molweight": "258.272", "clogp": "2.4636", "clogs": "-3.146", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "52.6" }, { "name": "Murrangatin", "pubchem_id": "389002", "cdb_id": "CDB0223", "molecular_formula": "C15H16O5", "smiles": "CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O", "inchi_key": "DKEANOQWICTXTP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya elongata", "total_molweight": "276.287", "clogp": "1.4247", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Minumicrolin (Murpanidin)", "pubchem_id": "6426907", "cdb_id": "CDB0224", "molecular_formula": "C15H16O5", "smiles": "CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O", "inchi_key": "DKEANOQWICTXTP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Micromelum minutum", "total_molweight": "276.287", "clogp": "1.4247", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "( - )-Murracarpin", "pubchem_id": "14102500", "cdb_id": "CDB0225", "molecular_formula": "C16H18O5", "smiles": "CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O", "inchi_key": "DBPWCIPDCMVUFT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "290.314", "clogp": "1.8526", "clogs": "-2.675", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Albiflorin-3", "pubchem_id": "5319464", "cdb_id": "CDB0226", "molecular_formula": "C16H18O5", "smiles": "CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC)O", "inchi_key": "DBPWCIPDCMVUFT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Boenninghausenia albiflora", "total_molweight": "290.314", "clogp": "1.8526", "clogs": "-2.675", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Murpanicin (Murraxocin)", "pubchem_id": "188750", "cdb_id": "CDB0227", "molecular_formula": "C17H20O5", "smiles": "CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O", "inchi_key": "GDLSTIJVZWVVPB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "304.341", "clogp": "2.2589", "clogs": "-2.975", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "64.99" }, { "name": "Chloculol", "pubchem_id": "183084", "cdb_id": "CDB0228", "molecular_formula": "C15H15ClO4", "smiles": "CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)Cl)O", "inchi_key": "HROGOCUMIJWOHN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya panicuiata", "total_molweight": "294.733", "clogp": "3.1411", "clogs": "-3.487", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "55.76" }, { "name": "Tortuoside", "pubchem_id": "5491576", "cdb_id": "CDB0229", "molecular_formula": "C20H26O10", "smiles": "CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "NXXWVYSMCQDTBE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli tortuosum", "total_molweight": "426.416", "clogp": "-0.6801", "clogs": "-2.128", "h_acceptors": "10", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "166.14" }, { "name": "Murrayatin", "pubchem_id": "621354", "cdb_id": "CDB0230", "molecular_formula": "C20H26O6", "smiles": "COC1=C(C[C@H](OC(=O)CC(C)C)C(C)(C)O)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "XAKVHDMPRFGESG-INIZCTEOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya exotica", "total_molweight": "362.42", "clogp": "3.0444", "clogs": "-3.852", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "82.06" }, { "name": "Pranferin", "pubchem_id": "274875866", "cdb_id": "CDB0231", "molecular_formula": "C18H22O5", "smiles": "COC1=C(C[C@@H]2OC(C)(C)OC2(C)C)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "LVWSCHXVZZOBOU-AWEZNQCLSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Prangos ferulacea", "total_molweight": "318.368", "clogp": "2.6297", "clogs": "-3.712", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "53.99" }, { "name": "Yuehgesin-C", "pubchem_id": "5319451", "cdb_id": "CDB0232", "molecular_formula": "C17H22O5", "smiles": "CCOC(C)(C)[C@@H](O)CC1=C(OC)C=CC2=C1OC(=O)C=C2", "inchi_key": "ZEJUDJOXRYEYKX-AWEZNQCLSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "306.357", "clogp": "2.2669", "clogs": "-3.17", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "64.99" }, { "name": "Ferudiol", "pubchem_id": "101311668", "cdb_id": "CDB0233", "molecular_formula": "C19H22O5", "smiles": "CC(C)=CC(=O)[C@@H](CC1=C(O)C=CC2=C1OC(=O)C=C2)C(C)(C)O", "inchi_key": "KVUCPAUFSGZYHK-CQSZACIVSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Prangos ferulacea", "total_molweight": "330.379", "clogp": "3.0615", "clogs": "-3.345", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "83.83" }, { "name": "Casegravol", "pubchem_id": "6440521", "cdb_id": "CDB0234", "molecular_formula": "C15H16O5", "smiles": "COC1=C(C=C[C@@](C)(O)CO)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "XVVRFNCLKCYMPH-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Casearia graveolens", "total_molweight": "276.287", "clogp": "1.4045", "clogs": "-2.769", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Dioxinoacrimarine-A", "pubchem_id": "131752932", "cdb_id": "CDB0235", "molecular_formula": "C29H23NO8", "smiles": "COC1=CC(O)=C2C(=O)C3=C(C4=C(C=C3)O[C@](C)(C=CC3=C(O)C=CC5=C3OC(=O)C=C5)CO4)N(C)C2=C1", "inchi_key": "AEXHLHGCDOTWGS-GDLZYMKVSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "513.501", "clogp": "4.5719", "clogs": "-7.075", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "114.76" }, { "name": "Murpaniculol", "pubchem_id": "13917414", "cdb_id": "CDB0236", "molecular_formula": "C20H22O6", "smiles": "COC1=C([C@@H](OC(=O)C=C(C)C)C(=O)C(C)C)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "DKKNKODNHDPWFD-HXUWFJFHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "358.389", "clogp": "2.9385", "clogs": "-3.541", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "78.9" }, { "name": "Hainanmurpanin", "pubchem_id": "5317952", "cdb_id": "CDB0237", "molecular_formula": "C17H18O6", "smiles": "COC1=C([C@@H](OC(C)=O)C(=O)C(C)C)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "VLHOVPZUSXEINR-QGZVFWFLSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "318.324", "clogp": "1.6755", "clogs": "-3.105", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "78.9" }, { "name": "Paniculatin", "pubchem_id": "169419", "cdb_id": "CDB0238", "molecular_formula": "C27H30O15", "smiles": "C1=CC(=CC=C1C2=COC3=C(C(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O", "inchi_key": "ISNRVVKKHPECQN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "594.52", "clogp": "-3.2002", "clogs": "-1.553", "h_acceptors": "15", "h_donors": "11", "rotatable_bonds": "5", "polar_surface_area": "267.29" }, { "name": "Marshrin", "pubchem_id": "15380805", "cdb_id": "CDB0239", "molecular_formula": "C15H14O6", "smiles": "CC12C(O1)C(OC2O)C3=C(C=CC4=C3OC(=O)C=C4)OC", "inchi_key": "VUIRVFUCVWAGFV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "290.27", "clogp": "0.6277", "clogs": "-2.463", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "77.52" }, { "name": "Versicolin", "pubchem_id": "197042", "cdb_id": "CDB0240", "molecular_formula": "C7H8O3", "smiles": "CC1=C(C=CC(=C1O)O)O", "inchi_key": "WPFZLGOGWVNEID-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Haplophyllum versicolor", "total_molweight": "140.138", "clogp": "0.9664", "clogs": "-1.072", "h_acceptors": "3", "h_donors": "3", "rotatable_bonds": "0", "polar_surface_area": "60.69" }, { "name": "Pummeloquinone", "pubchem_id": "10429580", "cdb_id": "CDB0241", "molecular_formula": "C22H16O6", "smiles": "CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=CC4=C3OC(=O)C=C4)OC", "inchi_key": "GPGGGLOHXPWGDO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus grandis x C. paradisi", "total_molweight": "376.363", "clogp": "3.1384", "clogs": "-6.103", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "78.9" }, { "name": "Angenomalin (Masquin)", "pubchem_id": "5318874", "cdb_id": "CDB0242", "molecular_formula": "C14H12O3", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3", "inchi_key": "WLRXMMDATRQQNQ-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica anomala", "total_molweight": "228.246", "clogp": "2.9232", "clogs": "-3.448", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "(-)-Columbianetin", "pubchem_id": "442104", "cdb_id": "CDB0243", "molecular_formula": "C14H14O4", "smiles": "CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O", "inchi_key": "YRAQEMCYCSSHJG-LLVKDONJSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Xanthoxylum arnottianum", "total_molweight": "246.261", "clogp": "1.8611", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Columbianetin (Zosimol)", "pubchem_id": "92201", "cdb_id": "CDB0244", "molecular_formula": "C14H14O4", "smiles": "CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O", "inchi_key": "YRAQEMCYCSSHJG-LLVKDONJSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica laxiflora", "total_molweight": "246.261", "clogp": "1.8611", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Columbianin", "pubchem_id": "6436246", "cdb_id": "CDB0245", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3", "inchi_key": "JRIBPWOXWIRQOQ-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Lomatium columbianurn", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Cnidiadin", "pubchem_id": "101937463", "cdb_id": "CDB0246", "molecular_formula": "C18H20O5", "smiles": "CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3", "inchi_key": "JBQHVGSHZLWWDC-CQSZACIVSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Cnidium japonicum", "total_molweight": "316.352", "clogp": "3.0184", "clogs": "-3.935", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Columbianadin-Oxide", "pubchem_id": "90472905", "cdb_id": "CDB0247", "molecular_formula": "C19H20O6", "smiles": "CC1C(O1)(C)C(=O)OC(C)(C)C2CC3=C(O2)C=CC4=C3OC(=O)C=C4", "inchi_key": "IXNCVCIGMCYBDD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum palustre", "total_molweight": "344.362", "clogp": "2.1779", "clogs": "-3.837", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "74.36" }, { "name": "Libanorin", "pubchem_id": "442135", "cdb_id": "CDB0248", "molecular_formula": "C19H20O5", "smiles": "CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C", "inchi_key": "YCXXSERNLQPDHF-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Libanotis schrenkiana", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Sachalinin", "pubchem_id": "14490542", "cdb_id": "CDB0249", "molecular_formula": "C14H12O4", "smiles": "C=C(CO)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3", "inchi_key": "ARAUKEDJUANTKU-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica sachalinensis", "total_molweight": "244.245", "clogp": "1.9965", "clogs": "-2.941", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Vaginidiol", "pubchem_id": "11817856", "cdb_id": "CDB0250", "molecular_formula": "C14H14O5", "smiles": "CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O", "inchi_key": "DQISGWRLCDLKJI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Selinurn vaginaturn", "total_molweight": "262.26", "clogp": "1.1351", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Vaginidin", "pubchem_id": "12299857", "cdb_id": "CDB0251", "molecular_formula": "C19H22O6", "smiles": "CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)O", "inchi_key": "VKTNFVWVAQYYBV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Selinurn vaginaturn", "total_molweight": "346.378", "clogp": "2.7468", "clogs": "-3.657", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Apterin", "pubchem_id": "57459455", "cdb_id": "CDB0252", "molecular_formula": "C20H24O10", "smiles": "CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "ALEQYOXVXJKFOM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Zizia aptera", "total_molweight": "424.401", "clogp": "-0.702", "clogs": "-2.247", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Edulisin Iv", "pubchem_id": "101670869", "cdb_id": "CDB0253", "molecular_formula": "C19H20O7", "smiles": "CCC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C", "inchi_key": "YPBNKPNGOBYSJH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "360.361", "clogp": "2.5587", "clogs": "-3.637", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Cniforin A", "pubchem_id": "15553295", "cdb_id": "CDB0254", "molecular_formula": "C20H22O7", "smiles": "CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C", "inchi_key": "GUWOWSAGEMNEHI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Cnidium japonicum", "total_molweight": "374.388", "clogp": "2.777", "clogs": "-3.797", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Edulisin Iii", "pubchem_id": "91736606", "cdb_id": "CDB0255", "molecular_formula": "C21H24O7", "smiles": "CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C", "inchi_key": "UBLBUWKMSDCDLT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "388.415", "clogp": "3.2314", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Edultin (Cnidimin)", "pubchem_id": "348285972", "cdb_id": "CDB0256", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O", "inchi_key": "FFCDTHIJWHJUQJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis Cnidium", "total_molweight": "386.399", "clogp": "3.3673", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Daucoidin A", "pubchem_id": "56776196", "cdb_id": "CDB0257", "molecular_formula": "C19H20O6", "smiles": "CC=C(C)C(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O", "inchi_key": "GZAQAICYIHWIAX-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ligusticum daucoides", "total_molweight": "344.362", "clogp": "2.8827", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "82.06" }, { "name": "Edulisin V", "pubchem_id": "101670870", "cdb_id": "CDB0258", "molecular_formula": "C24H28O7", "smiles": "CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C", "inchi_key": "OQNKRWQPITVLBZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "428.479", "clogp": "4.4944", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "88.13" }, { "name": "Archangelicin", "pubchem_id": "5281371", "cdb_id": "CDB0259", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C", "inchi_key": "RVGGCRQPGKFZDS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica archangelica ssp. litoralis", "total_molweight": "426.463", "clogp": "4.6303", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Angeladin", "pubchem_id": "12306792", "cdb_id": "CDB0260", "molecular_formula": "C28H26O8", "smiles": "CC=C(C)C(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C=CC4=CC=C(C=C4)O", "inchi_key": "JWFIGGMKUFMHTM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica longeradiata", "total_molweight": "490.506", "clogp": "4.7946", "clogs": "-5.047", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "108.36" }, { "name": "Athamantin", "pubchem_id": "442051", "cdb_id": "CDB0261", "molecular_formula": "C24H30O7", "smiles": "CC(C)CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C", "inchi_key": "KPLBOWKEQXYXSD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Athamanta oreoselinum", "total_molweight": "430.495", "clogp": "4.3585", "clogs": "-4.767", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "9", "polar_surface_area": "88.13" }, { "name": "Peucenidin", "pubchem_id": "442137", "cdb_id": "CDB0262", "molecular_formula": "C21H22O7", "smiles": "CC(=CC(=O)OC(C)(C)C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C", "inchi_key": "YTLKDGZSNPIHNO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum oreoselinum", "total_molweight": "386.399", "clogp": "3.3673", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Edulisin Ii", "pubchem_id": "76801427", "cdb_id": "CDB0263", "molecular_formula": "C24H26O7", "smiles": "CC(=CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C=C(C)C)C", "inchi_key": "QMDNUCYGVSWWRO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "426.463", "clogp": "4.6303", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Edulisin I", "pubchem_id": "131751055", "cdb_id": "CDB0264", "molecular_formula": "C28H26O8", "smiles": "CC(=CC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C=CC4=CC=C(C=C4)O)C", "inchi_key": "JZZJEBOMWXWTEY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "490.506", "clogp": "4.7946", "clogs": "-5.047", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "108.36" }, { "name": "Hermandiol (Angelidiol A)", "pubchem_id": "5318019", "cdb_id": "CDB0265", "molecular_formula": "C14H14O5", "smiles": "CC(CO)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O", "inchi_key": "QWQZTILKTKQJTA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Heracleum mantegazzianum", "total_molweight": "262.26", "clogp": "0.9344", "clogs": "-2.588", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "75.99" }, { "name": "Neoacrimarine-K", "pubchem_id": "10626660", "cdb_id": "CDB0266", "molecular_formula": "C31H29NO9", "smiles": "CC(C)(C1C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C4=C(C=C(C5=C4N(C6=C(C5=O)C=CC(=C6OC)OC)C)O)OC)O", "inchi_key": "XRRKNHPPSZSNHE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "559.569", "clogp": "3.7106", "clogs": "-7.072", "h_acceptors": "10", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "123.99" }, { "name": "Angelicin (Isopsoralen)", "pubchem_id": "10658", "cdb_id": "CDB0267", "molecular_formula": "C11H6O3", "smiles": "C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3", "inchi_key": "XDROKJSWHURZGO-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Archangelica officinalis", "total_molweight": "186.166", "clogp": "1.949", "clogs": "-3.529", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "39.44" }, { "name": "Oroselone (Kvannin)", "pubchem_id": "74477", "cdb_id": "CDB0268", "molecular_formula": "C14H10O3", "smiles": "CC(=C)C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3", "inchi_key": "FQCPXIJRWHRHIP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum oreoselinum", "total_molweight": "226.23", "clogp": "2.9263", "clogs": "-4.087", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "39.44" }, { "name": "Oroselol", "pubchem_id": "160600", "cdb_id": "CDB0269", "molecular_formula": "C14H12O4", "smiles": "CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)O", "inchi_key": "KDJVHSVOXOZBDR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum oreoselinum", "total_molweight": "244.245", "clogp": "2.2789", "clogs": "-3.922", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "59.67" }, { "name": "Archangin", "pubchem_id": "131751058", "cdb_id": "CDB0270", "molecular_formula": "C15H14O4", "smiles": "CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "ZTUJKPWRKVDGPL-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica archangelica", "total_molweight": "258.272", "clogp": "2.7068", "clogs": "-4.05", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "48.67" }, { "name": "Edulisin Vi", "pubchem_id": "131753091", "cdb_id": "CDB0271", "molecular_formula": "C20H22O9", "smiles": "CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "RGKKEFIQHJTNIY-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica edulis", "total_molweight": "406.386", "clogp": "0.4418", "clogs": "-3.622", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "138.82" }, { "name": "Lomatin (Libanotin A)", "pubchem_id": "600670", "cdb_id": "CDB0272", "molecular_formula": "C14H14O4", "smiles": "CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C", "inchi_key": "UJSHBYQGQRPVNO-LLVKDONJSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Lomatium nuttallii, Libanotis buchtormensis", "total_molweight": "246.261", "clogp": "1.8358", "clogs": "-3.095", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Praeroside Iv", "pubchem_id": "44144278", "cdb_id": "CDB0273", "molecular_formula": "C20H24O9", "smiles": "CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C", "inchi_key": "BPBRRMGZTUDRDI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "408.402", "clogp": "-0.0012998", "clogs": "-2.795", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "134.91" }, { "name": "Selinidin (Jatamansin)", "pubchem_id": "668081", "cdb_id": "CDB0274", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C", "inchi_key": "RRHCDWLSHIIIIT-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Selinum vaginatum", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Nuttallin", "pubchem_id": "12313622", "cdb_id": "CDB0275", "molecular_formula": "C19H20O5", "smiles": "CC(=CC(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)C", "inchi_key": "TUNHPCYKZAZELC-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Lomatium nuttallii", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "(? )-Selinidin", "pubchem_id": "511786", "cdb_id": "CDB0276", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C", "inchi_key": "RRHCDWLSHIIIIT-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum turgeniifolium", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "( + )-Cis-Khellactone", "pubchem_id": "455821", "cdb_id": "CDB0277", "molecular_formula": "C14H14O5", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C", "inchi_key": "HKXQUNNSKMWIKJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli gummiferum", "total_molweight": "262.26", "clogp": "1.1098", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "75.99" }, { "name": "Qianhucoumarin A", "pubchem_id": "5320810", "cdb_id": "CDB0278", "molecular_formula": "C19H20O6", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O", "inchi_key": "QPLSCFLMIOADPA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "344.362", "clogp": "2.8574", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Laserpitin", "pubchem_id": "5281524", "cdb_id": "CDB0279", "molecular_formula": "C25H38O7", "smiles": "CC=C(C)C(=O)OC1CC(C(=O)C(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C(=CC)C)(C)O", "inchi_key": "LYTPVRMVQVQYGM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Laserpitium archangelica", "total_molweight": "450.57", "clogp": "3.96", "clogs": "-3.669", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "110.13" }, { "name": "Campestrinoside", "pubchem_id": "97182273", "cdb_id": "CDB0280", "molecular_formula": "C20H24O10", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C", "inchi_key": "QAUDHOGPLBDVAX-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli campestre", "total_molweight": "424.401", "clogp": "-0.7273", "clogs": "-2.247", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "155.14" }, { "name": "Hyuganin D", "pubchem_id": "10317265", "cdb_id": "CDB0281", "molecular_formula": "C20H22O7", "smiles": "CC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "BUTUNJHEBGRWGK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica furcijuga", "total_molweight": "374.388", "clogp": "2.7517", "clogs": "-3.797", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Hyuganin C", "pubchem_id": "100946026", "cdb_id": "CDB0282", "molecular_formula": "C21H24O7", "smiles": "CC(COC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C(=O)C", "inchi_key": "GMHDTFBUYSRCCK-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica furcijuga", "total_molweight": "388.415", "clogp": "2.5027", "clogs": "-3.737", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Pteryxin", "pubchem_id": "5281425", "cdb_id": "CDB0283", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "LYUZYPKZQDYMEE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Pteryxia terebenthina var. terebenthina", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Suksdorfin", "pubchem_id": "72414", "cdb_id": "CDB0284", "molecular_formula": "C21H24O7", "smiles": "CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "KLUTZDJBVDPOFE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Lomatium suksdorji", "total_molweight": "388.415", "clogp": "3.2061", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Isosamidin", "pubchem_id": "442133", "cdb_id": "CDB0285", "molecular_formula": "C21H22O7", "smiles": "CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C", "inchi_key": "VPDWBGHNQKUFNN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli libanotis", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Visnadin", "pubchem_id": "442151", "cdb_id": "CDB0286", "molecular_formula": "C21H24O7", "smiles": "CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "GVBNSPFBYXGREE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Amni visnaga", "total_molweight": "388.415", "clogp": "3.2061", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Hyuganin B", "pubchem_id": "10319604", "cdb_id": "CDB0287", "molecular_formula": "C23H26O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C(C)C", "inchi_key": "NMJFVCKFWDELPC-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Musineon divaricatum, Angelica furcijuga", "total_molweight": "414.452", "clogp": "4.0147", "clogs": "-4.233", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Hyuganin A", "pubchem_id": "9980000", "cdb_id": "CDB0288", "molecular_formula": "C24H28O7", "smiles": "CCC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C", "inchi_key": "GRWOJBMSRFQRMT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica furcijuga", "total_molweight": "428.479", "clogp": "4.4691", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Anomalin", "pubchem_id": "10251869", "cdb_id": "CDB0289", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C", "inchi_key": "PNTWXEIQXBRCPS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica anomala", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Calipteryxin", "pubchem_id": "15945070", "cdb_id": "CDB0290", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C=C(C)C", "inchi_key": "WKQRMUACBRBLQV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Pteryxia terebinthina", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Isoepoxypteryxin", "pubchem_id": "442130", "cdb_id": "CDB0291", "molecular_formula": "C21H22O8", "smiles": "CC1C(O1)(C)C(=O)OC2C(C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C", "inchi_key": "JATBXVRRSYYPIL-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica jurcijuga", "total_molweight": "402.398", "clogp": "1.9112", "clogs": "-3.699", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "100.66" }, { "name": "Campestrol", "pubchem_id": "173183", "cdb_id": "CDB0292", "molecular_formula": "C28H48O", "smiles": "CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C", "inchi_key": "SGNBVLSWZMBQTH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli campestre", "total_molweight": "400.688", "clogp": "7.4008", "clogs": "-6.399", "h_acceptors": "1", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "20.23" }, { "name": "Dihydrosamidin", "pubchem_id": "442128", "cdb_id": "CDB0293", "molecular_formula": "C21H24O7", "smiles": "CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "ALKTVPFKDYZFGA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ammi visnaga", "total_molweight": "388.415", "clogp": "3.2061", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Samidin", "pubchem_id": "442150", "cdb_id": "CDB0294", "molecular_formula": "C21H22O7", "smiles": "CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C", "inchi_key": "FNVCLGWRMXTDSM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ammi visnaga", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "(-)-Trans-Khellactone", "pubchem_id": "9992853", "cdb_id": "CDB0295", "molecular_formula": "C14H14O5", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C", "inchi_key": "HKXQUNNSKMWIKJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica purpureafolia", "total_molweight": "262.26", "clogp": "1.1098", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "75.99" }, { "name": "Junosmarin", "pubchem_id": "14055878", "cdb_id": "CDB0296", "molecular_formula": "C19H22O6", "smiles": "CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O", "inchi_key": "GWZZKJQYTUFZHD-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus junos", "total_molweight": "346.378", "clogp": "2.7215", "clogs": "-3.657", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "82.06" }, { "name": "Peucedanocoumarin Iii", "pubchem_id": "1032882", "cdb_id": "CDB0297", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "LYUZYPKZQDYMEE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Peucedanocoumarin Ii", "pubchem_id": "5434471", "cdb_id": "CDB0298", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "LYUZYPKZQDYMEE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Peucedanocoumarin I", "pubchem_id": "12314635", "cdb_id": "CDB0299", "molecular_formula": "C21H24O7", "smiles": "CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "GVBNSPFBYXGREE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "388.415", "clogp": "3.2061", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Qianhucoumarin H", "pubchem_id": "13592771", "cdb_id": "CDB0300", "molecular_formula": "C24H28O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C", "inchi_key": "UFUVJROSOIXJGR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "428.479", "clogp": "4.4691", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "(-)-Cis-Khellactone", "pubchem_id": "11097348", "cdb_id": "CDB0301", "molecular_formula": "C14H14O5", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C", "inchi_key": "HKXQUNNSKMWIKJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum japonicum", "total_molweight": "262.26", "clogp": "1.1098", "clogs": "-2.547", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "75.99" }, { "name": "Qianhucoumarin C", "pubchem_id": "196741", "cdb_id": "CDB0302", "molecular_formula": "C16H16O6", "smiles": "CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O", "inchi_key": "IPUBQCBQSUVXEV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "304.297", "clogp": "1.5944", "clogs": "-2.957", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "82.06" }, { "name": "D-Laserpitin", "pubchem_id": "51396729", "cdb_id": "CDB0303", "molecular_formula": "C19H20O6", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O", "inchi_key": "QPLSCFLMIOADPA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum zhongdianensis", "total_molweight": "344.362", "clogp": "2.8574", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Qianhucoumarin B", "pubchem_id": "197634", "cdb_id": "CDB0304", "molecular_formula": "C16H16O6", "smiles": "CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O", "inchi_key": "WGBFEDHNTNVZGG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "304.297", "clogp": "1.5944", "clogs": "-2.957", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "82.06" }, { "name": "Qianhucoumarin I", "pubchem_id": "1150979", "cdb_id": "CDB0305", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "LYUZYPKZQDYMEE-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "(+ )-Praeruptorin A", "pubchem_id": "38347601", "cdb_id": "CDB0306", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "XGPBRZDOJDLKOT-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Floroselin", "pubchem_id": "101316943", "cdb_id": "CDB0307", "molecular_formula": "C23H24O7S", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C=CSC", "inchi_key": "VZCQZASXHFXLSM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli sessiliflorum", "total_molweight": "444.503", "clogp": "3.6541", "clogs": "-4.394", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "113.43" }, { "name": "(+)-Anomalin", "pubchem_id": "6450453", "cdb_id": "CDB0308", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C", "inchi_key": "PNTWXEIQXBRCPS-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum formosanum", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Praeruptorin E", "pubchem_id": "6440581", "cdb_id": "CDB0309", "molecular_formula": "C24H28O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C", "inchi_key": "UFUVJROSOIXJGR-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "428.479", "clogp": "4.4691", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Peuformosin", "pubchem_id": "101289691", "cdb_id": "CDB0310", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C=C(C)C", "inchi_key": "WKQRMUACBRBLQV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum formosanum", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Peujaponisinol A", "pubchem_id": "101049705", "cdb_id": "CDB0311", "molecular_formula": "C19H20O5", "smiles": "CC(=CC(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)C", "inchi_key": "TUNHPCYKZAZELC-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum japonicum", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Peujaponisin", "pubchem_id": "10342527", "cdb_id": "CDB0312", "molecular_formula": "C24H28O7", "smiles": "CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C", "inchi_key": "BOMPXBBNKNYVGU-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum japonicum", "total_molweight": "428.479", "clogp": "4.4691", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Neoacrimarine J", "pubchem_id": "10506059", "cdb_id": "CDB0313", "molecular_formula": "C28H23NO9", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=C(C=CC5=C4NC6=C(C5=O)C(=CC(=C6)OC)O)O)O)C", "inchi_key": "LCGFAZIBUURPDA-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "517.489", "clogp": "3.6891", "clogs": "-6.022", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "143.78" }, { "name": "Neoacrimarine I", "pubchem_id": "10697534", "cdb_id": "CDB0314", "molecular_formula": "C29H25NO9", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=C(C=CC5=C4NC6=C(C5=O)C(=CC(=C6)OC)O)OC)O)C", "inchi_key": "MHUAXBOYNZWGTG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "531.516", "clogp": "3.9648", "clogs": "-6.336", "h_acceptors": "10", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "132.78" }, { "name": "Neoacrimarine G", "pubchem_id": "101712521", "cdb_id": "CDB0315", "molecular_formula": "C29H25NO8", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=CC=CC5=C4N(C6=C(C5=O)C(=CC(=C6)OC)O)C)O)C", "inchi_key": "MNOCITGIWBOSNH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "515.516", "clogp": "4.1009", "clogs": "-6.796", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "114.76" }, { "name": "Neoacrimarine F", "pubchem_id": "101712520", "cdb_id": "CDB0316", "molecular_formula": "C29H25NO9", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=C(C=CC5=C4N(C6=C(C5=O)C(=CC(=C6)OC)O)C)O)O)C", "inchi_key": "VMABFFUJXPHEJX-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "531.516", "clogp": "3.7552", "clogs": "-6.5", "h_acceptors": "10", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "134.99" }, { "name": "Neoacrimarine H", "pubchem_id": "10507216", "cdb_id": "CDB0317", "molecular_formula": "C33H29NO8", "smiles": "CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4OC5C(C(OC6=C5C7=C(C=C6)C=CC(=O)O7)(C)C)O)C)O)C", "inchi_key": "KYDGDSAPWLVOME-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "567.592", "clogp": "5.1976", "clogs": "-8.037", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "114.76" }, { "name": "Neoacrimarine C", "pubchem_id": "101696940", "cdb_id": "CDB0318", "molecular_formula": "C33H31NO7", "smiles": "CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3)C=CC(=C4C5C(C(OC6=C5C7=C(C=C6)C=CC(=O)O7)(C)C)O)O)C)O)C", "inchi_key": "PRNXRICNFQLLPG-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "553.609", "clogp": "5.0783", "clogs": "-7.592", "h_acceptors": "8", "h_donors": "3", "rotatable_bonds": "1", "polar_surface_area": "108.69" }, { "name": "Bocconin", "pubchem_id": "12048031", "cdb_id": "CDB0319", "molecular_formula": "C20H22O7", "smiles": "CC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "RBYMMRNOMSMIHJ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Seseli bocconi", "total_molweight": "374.388", "clogp": "2.7517", "clogs": "-3.797", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Cartilaginomarginadin", "pubchem_id": "188766", "cdb_id": "CDB0320", "molecular_formula": "C21H22O8", "smiles": "CC1C(O1)(C)C(=O)OC2C(C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C", "inchi_key": "JATBXVRRSYYPIL-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica cartilaginomarginata var. foliata", "total_molweight": "402.398", "clogp": "1.9112", "clogs": "-3.699", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "100.66" }, { "name": "Praeruptorin F", "pubchem_id": "51668830", "cdb_id": "CDB0321", "molecular_formula": "C19H20O6", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O", "inchi_key": "KJWFOHVSTFGWGZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Angelica cartilaginomarginata var. foliata", "total_molweight": "344.362", "clogp": "2.8574", "clogs": "-3.393", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Qianhucoumarin E", "pubchem_id": "131676021", "cdb_id": "CDB0322", "molecular_formula": "C19H18O6", "smiles": "CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C", "inchi_key": "PGOMXBOHQUBUMI-KRWDZBQOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "342.346", "clogp": "3.0326", "clogs": "-4.122", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "78.9" }, { "name": "Pd-Ib", "pubchem_id": "51136479", "cdb_id": "CDB0323", "molecular_formula": "C19H18O6", "smiles": "CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C", "inchi_key": "PGOMXBOHQUBUMI-KRWDZBQOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "342.346", "clogp": "3.0326", "clogs": "-4.122", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "78.9" }, { "name": "Seselin (Amyrolin)", "pubchem_id": "68229", "cdb_id": "CDB0324", "molecular_formula": "C14H12O3", "smiles": "CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C", "inchi_key": "QUVCQYQEIOLHFZ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Amyris balsamifera, Skimmia repens, Seseli indicum", "total_molweight": "228.246", "clogp": "2.5241", "clogs": "-3.629", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "35.53" }, { "name": "Armillarisin A", "pubchem_id": "5320192", "cdb_id": "CDB0325", "molecular_formula": "C12H10O5", "smiles": "CC(=O)C1=CC2=C(C=C(C=C2OC1=O)O)CO", "inchi_key": "XVZWWNMZVZWQKU-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Armillariella tabescens", "total_molweight": "234.206", "clogp": "0.396", "clogs": "-2.004", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "83.83" }, { "name": "Balsamiferone", "pubchem_id": "44521069", "cdb_id": "CDB0326", "molecular_formula": "C19H22O3", "smiles": "CC(=CCC1=CC2=CC(=C(C=C2OC1=O)O)CC=C(C)C)C", "inchi_key": "DTWBKFLILHBTHQ-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Amyris balsamifera", "total_molweight": "298.381", "clogp": "5.3318", "clogs": "-3.843", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "46.53" }, { "name": "Swietenocoumarin I", "pubchem_id": "14259055", "cdb_id": "CDB0327", "molecular_formula": "C20H26O5", "smiles": "C=CC(C)(C)C1=CC2=C(C=C(OC)C(C[C@H](O)C(C)(C)O)=C2)OC1=O", "inchi_key": "JMIHHZJRBXJKLS-KRWDZBQOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "346.421", "clogp": "3.3803", "clogs": "-3.682", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "75.99" }, { "name": "Exo-Dehydrochalepin", "pubchem_id": "14135678", "cdb_id": "CDB0328", "molecular_formula": "C19H20O3", "smiles": "CC(=C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C", "inchi_key": "VSCRFQYWCSFUIR-OAHLLOKOSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta graveolens", "total_molweight": "296.365", "clogp": "4.8708", "clogs": "-4.388", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "35.53" }, { "name": "Chalepin(Rutamarin Alcohol)", "pubchem_id": "119066", "cdb_id": "CDB0329", "molecular_formula": "C19H22O4", "smiles": "CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O", "inchi_key": "JCDLLLXYAICSQV-MRXNPFEDSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta chalepensis, Ruta graveolens", "total_molweight": "314.38", "clogp": "3.8087", "clogs": "-4.035", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Rutamarin", "pubchem_id": "26948", "cdb_id": "CDB0330", "molecular_formula": "C21H24O5", "smiles": "CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C", "inchi_key": "AWMHMGFGCLBSAY-GOSISDBHSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta chalepensis, Ruta graveolens", "total_molweight": "356.417", "clogp": "4.2933", "clogs": "-4.445", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Chalepensin (Xylotenin)", "pubchem_id": "128834", "cdb_id": "CDB0331", "molecular_formula": "C16H14O3", "smiles": "CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O", "inchi_key": "FYCCCUNGXGKNJV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta chalepensis, Chloroxylon swietenia", "total_molweight": "254.284", "clogp": "3.8966", "clogs": "-4.469", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "39.44" }, { "name": "Clausindine (Rutolide)", "pubchem_id": "170935", "cdb_id": "CDB0332", "molecular_formula": "C16H14O3", "smiles": "CC1(C)C[C@@H]1C1=CC2=C(C=C3OC=CC3=C2)OC1=O", "inchi_key": "IXLICOBIKMGSAV-GFCCVEGCSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Ruta montana, Clausena indica", "total_molweight": "254.284", "clogp": "3.3081", "clogs": "-4.506", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "39.44" }, { "name": "Pachyrrhizin", "pubchem_id": "101277", "cdb_id": "CDB0333", "molecular_formula": "C19H12O6", "smiles": "COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2", "inchi_key": "PENSQRMNZZWMGV-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Pachyrrhizus erosus", "total_molweight": "336.298", "clogp": "3.2456", "clogs": "-5.215", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "67.13" }, { "name": "Shijiaocaolactone A", "pubchem_id": "164135", "cdb_id": "CDB0334", "molecular_formula": "C24H30O5", "smiles": "CC(C)CC1(C(CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)OC(=O)C)C", "inchi_key": "MAFRBYJWZZFXHI-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Boenninghausenia sessilicarpara", "total_molweight": "398.497", "clogp": "5.3951", "clogs": "-5.145", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "61.83" }, { "name": "Clausmarin A", "pubchem_id": "49940", "cdb_id": "CDB0335", "molecular_formula": "C24H30O5", "smiles": "CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O", "inchi_key": "KQYZOQQWBTXSDF-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Clausena pentaphylla", "total_molweight": "398.497", "clogp": "4.3249", "clogs": "-4.907", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "64.99" }, { "name": "Obtusifolin", "pubchem_id": "3083575", "cdb_id": "CDB0336", "molecular_formula": "C16H12O5", "smiles": "CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O", "inchi_key": "NYRXUBDGDSRBGB-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Haplophyllum obtusifolium", "total_molweight": "284.266", "clogp": "2.6159", "clogs": "-4.5", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "83.83" }, { "name": "Licocoumarin A", "pubchem_id": "5324358", "cdb_id": "CDB0337", "molecular_formula": "C25H26O5", "smiles": "CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(C(=C(C=C3)O)CC=C(C)C)OC2=O)O)C", "inchi_key": "UAGJZOLUSRCDEP-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Glycyrrhiza glabra", "total_molweight": "406.476", "clogp": "5.7605", "clogs": "-4.317", "h_acceptors": "5", "h_donors": "3", "rotatable_bonds": "5", "polar_surface_area": "86.99" }, { "name": "Inflacoumarin A", "pubchem_id": "50218733", "cdb_id": "CDB0338", "molecular_formula": "C20H18O4", "smiles": "CC(=CCC1=CC2=C(C=C1O)OC(=O)C=C2C3=CC=C(C=C3)O)C", "inchi_key": "RNBLSJGPSGNSIN-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Glycyrrhiza infiata", "total_molweight": "322.359", "clogp": "4.3266", "clogs": "-3.922", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "66.76" }, { "name": "Necatorin", "pubchem_id": "135554414", "cdb_id": "CDB0339", "molecular_formula": "C15H8N2O3", "smiles": "C1=CC=C2C(=C1)C3=C(C4=C(C=C3O)OC(=O)C=C4)N=N2", "inchi_key": "WNQBVKOXDIYRFH-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Lactarias necator", "total_molweight": "264.24", "clogp": "1.9557", "clogs": "-3.83", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "72.31" }, { "name": "Swietenone", "pubchem_id": "85847512", "cdb_id": "CDB0340", "molecular_formula": "C16H14O4", "smiles": "CC(C)(C)C(=O)C1=C2C(=CC3=C1OC=C3)C=CC(=O)O2", "inchi_key": "JNRHTGMSAIBCNM-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon slvietenia", "total_molweight": "270.283", "clogp": "3.0587", "clogs": "-4.82", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "56.51" }, { "name": "Swietenocoumarin A", "pubchem_id": "71439313", "cdb_id": "CDB0341", "molecular_formula": "C16H14O3", "smiles": "CC(=CCC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C", "inchi_key": "QDZRRYXCAAHVGW-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "254.284", "clogp": "3.9715", "clogs": "-4.468", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "39.44" }, { "name": "Swietenocoumarin H", "pubchem_id": "26211019", "cdb_id": "CDB0342", "molecular_formula": "C16H14O4", "smiles": "CC(C)(C=CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O", "inchi_key": "YCWBXVBPBPUAQF-UHFFFAOYSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "270.283", "clogp": "2.8528", "clogs": "-4.417", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "59.67" }, { "name": "Swietenocoumarin C", "pubchem_id": "71439314", "cdb_id": "CDB0343", "molecular_formula": "C16H14O4", "smiles": "CC1(C)O[C@H]1CC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "AVWKADSPKOONAC-LBPRGKRZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "270.283", "clogp": "2.5407", "clogs": "-4.364", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "51.97" }, { "name": "Swietenocoumarin E", "pubchem_id": "57509410", "cdb_id": "CDB0344", "molecular_formula": "C16H16O5", "smiles": "CC(C)(O)[C@@H](O)CC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "MNHMQMCKMMXJMO-LBPRGKRZSA-N", "chemical_class": "7-Oxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "288.298", "clogp": "1.9543", "clogs": "-3.883", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "79.9" }, { "name": "Glaupadiol", "pubchem_id": "44144619", "cdb_id": "CDB0345", "molecular_formula": "C15H16O5", "smiles": "C[C@H]1[C@](C2=C(O1)C3=C(C=CC(=C3C)O)OC2=O)(C)CO", "inchi_key": "AMXIALDGAYCNAK-GLEZIHRCSA-N", "chemical_class": "8-Oxygenated Coumarins", "natural_source": "Glaucidium palmalum", "total_molweight": "276.287", "clogp": "1.614", "clogs": "-2.527", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Ammoresinol", "pubchem_id": "54712597", "cdb_id": "CDB0346", "molecular_formula": "C24H30O4", "smiles": "CC(=CCCC(=CCCC(=CCC1=C(C2=C(C=C(C=C2)O)OC1=O)O)C)C)C", "inchi_key": "BRIROITVQMZRGP-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Doreema ammoniacum", "total_molweight": "382.498", "clogp": "7.2707", "clogs": "-4.389", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "66.76" }, { "name": "Melimessanol B", "pubchem_id": "100956708", "cdb_id": "CDB0347", "molecular_formula": "C16H12O6", "smiles": "COC1=C(C=CC(=C1)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O", "inchi_key": "WSPHMEWGDXSVOV-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Melilotus messanensis", "total_molweight": "300.265", "clogp": "1.609", "clogs": "-2.286", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "2", "polar_surface_area": "96.22" }, { "name": "Coumestrol", "pubchem_id": "5281707", "cdb_id": "CDB0348", "molecular_formula": "C15H8O5", "smiles": "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O", "inchi_key": "ZZIALNLLNHEQPJ-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Medicago sativa", "total_molweight": "268.224", "clogp": "2.8407", "clogs": "-4.345", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "79.9" }, { "name": "Coumestrin", "pubchem_id": "45356238", "cdb_id": "CDB0349", "molecular_formula": "C21H18O10", "smiles": "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O", "inchi_key": "JSKGNHCHUPJTOQ-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Glycine max", "total_molweight": "430.364", "clogp": "0.8514", "clogs": "-4.231", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "159.05" }, { "name": "Isosojagol", "pubchem_id": "16744613", "cdb_id": "CDB0350", "molecular_formula": "C20H16O5", "smiles": "CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)OC4=C3C=CC(=C4)O)O)C", "inchi_key": "MQKLGUOASGICKG-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Phaseolus coccineus", "total_molweight": "336.342", "clogp": "4.8632", "clogs": "-5.284", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "79.9" }, { "name": "Bavacoumestan B", "pubchem_id": "5321820", "cdb_id": "CDB0351", "molecular_formula": "C20H16O6", "smiles": "CC(C)(C1CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O", "inchi_key": "PUGPPUXRVZRDGR-MRXNPFEDSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "352.341", "clogp": "3.5501", "clogs": "-5.366", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "89.13" }, { "name": "Bavacoumestan A", "pubchem_id": "5321811", "cdb_id": "CDB0352", "molecular_formula": "C20H16O6", "smiles": "CC1(C(CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)O)C", "inchi_key": "RPMMXKVPBSLSDA-MRXNPFEDSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "352.341", "clogp": "3.5248", "clogs": "-5.366", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "89.13" }, { "name": "Sophoracoumestan A", "pubchem_id": "14630492", "cdb_id": "CDB0353", "molecular_formula": "C20H14O5", "smiles": "CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)O)C", "inchi_key": "JOMJKDWBAPDZIF-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Sophora franchetiana", "total_molweight": "334.326", "clogp": "4.2131", "clogs": "-5.9", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "68.9" }, { "name": "Tuberostan", "pubchem_id": "44257532", "cdb_id": "CDB0354", "molecular_formula": "C21H16O5", "smiles": "CC1(C=CC2=CC3=C(C=C2O1)OC4=C3C(=O)OC5=C4C=CC(=C5)OC)C", "inchi_key": "KIFXUUIGSBVTCM-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pueraria tuberosa", "total_molweight": "348.353", "clogp": "4.4888", "clogs": "-6.214", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "57.9" }, { "name": "Medicagol", "pubchem_id": "5319322", "cdb_id": "CDB0355", "molecular_formula": "C16H8O6", "smiles": "C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)O)OC4=O", "inchi_key": "URMVEUAWRUQHON-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Medicago sativa", "total_molweight": "296.234", "clogp": "3.2978", "clogs": "-5.352", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "78.13" }, { "name": "Flemichapparin C", "pubchem_id": "11088179", "cdb_id": "CDB0356", "molecular_formula": "C17H10O6", "smiles": "COC1=CC2=C(C=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2", "inchi_key": "ZIZYKBRERUNPAU-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Flemingia chappar", "total_molweight": "310.26", "clogp": "3.5735", "clogs": "-5.666", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "67.13" }, { "name": "Mirificoumestan", "pubchem_id": "13964266", "cdb_id": "CDB0357", "molecular_formula": "C21H18O6", "smiles": "CC(=CCC1=C(C(=CC2=C1C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O)OC)C", "inchi_key": "DLPHHYMGBGKBCN-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pueraria mirifica", "total_molweight": "366.368", "clogp": "4.7932", "clogs": "-5.302", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "89.13" }, { "name": "Mirificoumestan Hydrate", "pubchem_id": "13964267", "cdb_id": "CDB0358", "molecular_formula": "C21H20O7", "smiles": "CC(C)(CCC1=C(C(=CC2=C1C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O)OC)O", "inchi_key": "TUTUMQZQMWKQLL-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pueraria mirifica", "total_molweight": "384.383", "clogp": "3.7978", "clogs": "-5.116", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "109.36" }, { "name": "Mirificoumestan Glycol", "pubchem_id": "13964268", "cdb_id": "CDB0359", "molecular_formula": "C21H20O8", "smiles": "COC1=C(O)C=C2OC3=C(C(=O)OC4=C3C=CC(O)=C4)C2=C1C[C@H](O)C(C)(C)O", "inchi_key": "FDDICYCDJLNBGT-HNNXBMFYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pueraria mirifica", "total_molweight": "400.382", "clogp": "2.776", "clogs": "-4.717", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "129.59" }, { "name": "Repensol", "pubchem_id": "44257533", "cdb_id": "CDB0360", "molecular_formula": "C15H8O6", "smiles": "C1=CC2=C(C=C1O)OC(=O)C3=C2OC4=CC(=CC(=C43)O)O", "inchi_key": "CFUAZBGEKBTCSH-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Trifolium repens", "total_molweight": "284.223", "clogp": "2.495", "clogs": "-4.049", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "0", "polar_surface_area": "100.13" }, { "name": "Trifoliol", "pubchem_id": "5487671", "cdb_id": "CDB0361", "molecular_formula": "C16H10O6", "smiles": "COC1=CC(=C2C(=C1)OC3=C2C(=O)OC4=C3C=CC(=C4)O)O", "inchi_key": "YFVNQUXNYCREJW-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Trifolium repens", "total_molweight": "298.249", "clogp": "2.7707", "clogs": "-4.363", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "89.13" }, { "name": "Wairol", "pubchem_id": "5488650", "cdb_id": "CDB0362", "molecular_formula": "C17H12O6", "smiles": "COC1=CC2=C(C(=C1)OC)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O", "inchi_key": "GYNHMEBOILXPQT-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Medicago sativa", "total_molweight": "312.276", "clogp": "3.0464", "clogs": "-4.677", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "78.13" }, { "name": "Siderin", "pubchem_id": "185740", "cdb_id": "CDB0363", "molecular_formula": "C12H12O4", "smiles": "CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC", "inchi_key": "LLTOPKQGFAAMKH-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Sideritis canariensis", "total_molweight": "220.223", "clogp": "1.817", "clogs": "-2.393", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "44.76" }, { "name": "Coumarsabin", "pubchem_id": "338279", "cdb_id": "CDB0364", "molecular_formula": "C14H16O5", "smiles": "CC1=CC(=C(C2=C1C(=C(C(=O)O2)C)OC)OC)OC", "inchi_key": "PKKTXAMCHLIVDS-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Juniperus sabina", "total_molweight": "264.276", "clogp": "2.1872", "clogs": "-2.535", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "53.99" }, { "name": "Nutanocoumarin", "pubchem_id": "10617423", "cdb_id": "CDB0365", "molecular_formula": "C20H24O5", "smiles": "CC1C(C2=C(O1)C3=C(C=C(C=C3C)O)OC2=O)(C)CCC=C(C)CO", "inchi_key": "RLMJKQCFPTZLDT-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Chaptalia nutans", "total_molweight": "344.406", "clogp": "3.7858", "clogs": "-3.503", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Psoralidin", "pubchem_id": "5281806", "cdb_id": "CDB0366", "molecular_formula": "C20H16O5", "smiles": "CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C", "inchi_key": "YABIJLLNNFURIJ-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "336.342", "clogp": "4.8632", "clogs": "-5.284", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "79.9" }, { "name": "Psoralidin Oxide", "pubchem_id": "44257529", "cdb_id": "CDB0367", "molecular_formula": "C20H16O6", "smiles": "CC1(C)O[C@H]1CC1=C(O)C=C2OC(=O)C3=C(OC4=C3C=CC(O)=C4)C2=C1", "inchi_key": "DDNQJNCZXTTZFX-INIZCTEOSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "352.341", "clogp": "3.4324", "clogs": "-5.18", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "92.43" }, { "name": "Isopsoralidin", "pubchem_id": "12304285", "cdb_id": "CDB0368", "molecular_formula": "C20H16O5", "smiles": "CC1(CCC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C", "inchi_key": "JWCDJOWFOVBBCP-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "336.342", "clogp": "4.3769", "clogs": "-5.765", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "68.9" }, { "name": "Puerarol", "pubchem_id": "44257531", "cdb_id": "CDB0369", "molecular_formula": "C25H24O5", "smiles": "CC(=CCCC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C)C", "inchi_key": "CGMGCGYLRFAMQF-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pueraria labata", "total_molweight": "404.461", "clogp": "7.035", "clogs": "-6.26", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "79.9" }, { "name": "Erosnin", "pubchem_id": "5317189", "cdb_id": "CDB0370", "molecular_formula": "C18H8O6", "smiles": "C1OC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C6C(=C5)C=CO6)OC4=O", "inchi_key": "YQXNKHVPEJJBTJ-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Pachyrrhizus eratus", "total_molweight": "320.256", "clogp": "4.0951", "clogs": "-6.807", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "71.04" }, { "name": "Corylidin", "pubchem_id": "5316096", "cdb_id": "CDB0371", "molecular_formula": "C20H16O7", "smiles": "CC1(C(C(C2=C(O1)C=C3C(=C2)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)O)O)C", "inchi_key": "QYJUEWQOEZPDIA-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea corylifolia", "total_molweight": "368.34", "clogp": "2.7988", "clogs": "-4.818", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "0", "polar_surface_area": "109.36" }, { "name": "Phaseol", "pubchem_id": "44257530", "cdb_id": "CDB0372", "molecular_formula": "C20H16O5", "smiles": "CC(=CCC1=C(C=CC2=C1OC(=O)C3=C2OC4=C3C=CC(=C4)O)O)C", "inchi_key": "FRXPSBUCIWPZMH-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Phaseolus aureus", "total_molweight": "336.342", "clogp": "4.8632", "clogs": "-5.284", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "79.9" }, { "name": "Plicadin", "pubchem_id": "10980538", "cdb_id": "CDB0373", "molecular_formula": "C20H14O5", "smiles": "CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C4=C3OC5=C4C=CC(=C5)O)C", "inchi_key": "SPBFWPDNBGDCCJ-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Psoralea plicata", "total_molweight": "334.326", "clogp": "4.2131", "clogs": "-5.9", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "68.9" }, { "name": "Novobiocin", "pubchem_id": "54675769", "cdb_id": "CDB0374", "molecular_formula": "C31H36N2O11", "smiles": "CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O", "inchi_key": "YJQPYGGHQPGBLI-UHFFFAOYSA-N", "chemical_class": "4,7-Dioxygenated Coumarins", "natural_source": "Streptomyces niveus", "total_molweight": "612.63", "clogp": "3.27", "clogs": "-5.272", "h_acceptors": "13", "h_donors": "5", "rotatable_bonds": "9", "polar_surface_area": "196.1" }, { "name": "Frutinone B", "pubchem_id": "11808521", "cdb_id": "CDB0375", "molecular_formula": "C17H10O5", "smiles": "COC1=CC=CC2=C1OC(=O)C3=C2OC4=CC=CC=C4C3=O", "inchi_key": "YEEPARQWBYNUDV-UHFFFAOYSA-N", "chemical_class": "4,8-Dioxygenated Coumarins", "natural_source": "Polygala fruticosa", "total_molweight": "294.261", "clogp": "2.6776", "clogs": "-3.732", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "61.83" }, { "name": "Anisocoumarin B", "pubchem_id": "14259051", "cdb_id": "CDB0376", "molecular_formula": "C14H14O4", "smiles": "CC(=CCOC1=CC(=C2C=CC(=O)OC2=C1)O)C", "inchi_key": "HOULBXRCMJRUKO-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausen a anisata", "total_molweight": "246.261", "clogp": "2.751", "clogs": "-2.828", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Limettin (Citropten)", "pubchem_id": "2775", "cdb_id": "CDB0377", "molecular_formula": "C11H10O4", "smiles": "COC1=CC2=C(C=CC(=O)O2)C(=C1)OC", "inchi_key": "NXJCRELRQHZBQA-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus limeua", "total_molweight": "206.196", "clogp": "1.3574", "clogs": "-2.406", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "44.76" }, { "name": "Gancaonin W", "pubchem_id": "15380910", "cdb_id": "CDB0378", "molecular_formula": "C21H20O6", "smiles": "CC(=CCC1=C(C=CC(=C1O)C2=CC3=C(C=C(C=C3OC)O)OC2=O)O)C", "inchi_key": "RNFUXVIDJFTPRS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Glycyrrhiza sp.", "total_molweight": "368.384", "clogp": "3.668", "clogs": "-3.396", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "96.22" }, { "name": "Glyasperin L", "pubchem_id": "101664571", "cdb_id": "CDB0379", "molecular_formula": "C21H18O6", "smiles": "CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(C=C(C=C4OC)O)OC3=O)C", "inchi_key": "RVMQSBYTVFSIMB-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Glycyrrhiza aspera", "total_molweight": "366.368", "clogp": "3.0179", "clogs": "-4.012", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "85.22" }, { "name": "Serratin", "pubchem_id": "5398649", "cdb_id": "CDB0380", "molecular_formula": "C15H10O4", "smiles": "C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O", "inchi_key": "HUQKUJNSVHEHIH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Passifiora serratodigitata", "total_molweight": "254.24", "clogp": "2.3041", "clogs": "-2.983", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "66.76" }, { "name": "Toddaculin", "pubchem_id": "5321960", "cdb_id": "CDB0381", "molecular_formula": "C16H18O4", "smiles": "CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C", "inchi_key": "KRQHZFHWEAJPNO-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia aculeata", "total_molweight": "274.315", "clogp": "3.3799", "clogs": "-3.345", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "44.76" }, { "name": "Toddanol", "pubchem_id": "101628359", "cdb_id": "CDB0382", "molecular_formula": "C16H18O5", "smiles": "C=C(C)[C@@H](O)CC1=C(OC)C=C2OC(=O)C=CC2=C1OC", "inchi_key": "RUCHZOCSENTTRO-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "290.314", "clogp": "2.4248", "clogs": "-3.113", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Aculeatin", "pubchem_id": "5316354", "cdb_id": "CDB0383", "molecular_formula": "C16H18O5", "smiles": "COC1=C(C[C@@H]2OC2(C)C)C(OC)=C2C=CC(=O)OC2=C1", "inchi_key": "DZSSBQWTSOMKDI-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia aculeata", "total_molweight": "290.314", "clogp": "1.9491", "clogs": "-3.241", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "57.29" }, { "name": "Toddanone", "pubchem_id": "15071017", "cdb_id": "CDB0384", "molecular_formula": "C16H18O5", "smiles": "C=C(C)[C@@H](O)CC1=C(OC)C=C2OC(=O)C=CC2=C1OC", "inchi_key": "RUCHZOCSENTTRO-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "290.314", "clogp": "2.4248", "clogs": "-3.113", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Toddalolactone", "pubchem_id": "5321961", "cdb_id": "CDB0385", "molecular_formula": "C16H20O6", "smiles": "COC1=C(C[C@H](O)C(C)(C)O)C(OC)=C2C=CC(=O)OC2=C1", "inchi_key": "GLWPLQBQHWYKRK-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia aculeata", "total_molweight": "308.329", "clogp": "1.3627", "clogs": "-2.76", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "85.22" }, { "name": "Celereoin", "pubchem_id": "5315768", "cdb_id": "CDB0386", "molecular_formula": "C14H14O5", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)O", "inchi_key": "WCBFKVBQHXJRCX-LLVKDONJSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Apium graveolens", "total_molweight": "262.26", "clogp": "1.5154", "clogs": "-2.799", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Celereoside", "pubchem_id": "73989751", "cdb_id": "CDB0387", "molecular_formula": "C20H24O10", "smiles": "CC(C)(C1CC2=C(O1)C=C3C(=C2O)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "JMWIRXQFQXREAB-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Apium graveolens", "total_molweight": "424.401", "clogp": "-0.3217", "clogs": "-2.499", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Bergaptol", "pubchem_id": "5280371", "cdb_id": "CDB0388", "molecular_formula": "C11H6O4", "smiles": "C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O", "inchi_key": "GIJHDGJRTUSBJR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus bergamia", "total_molweight": "202.165", "clogp": "1.6033", "clogs": "-3.233", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "59.67" }, { "name": "Bergapten", "pubchem_id": "2355", "cdb_id": "CDB0389", "molecular_formula": "C12H8O4", "smiles": "COC1=C2C=CC(=O)OC2=CC3=C1C=CO3", "inchi_key": "BGEBZHIAGXMEMV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus bergamia", "total_molweight": "216.192", "clogp": "1.879", "clogs": "-3.547", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "48.67" }, { "name": "Isoimperatorin (Cnidin)", "pubchem_id": "68081", "cdb_id": "CDB0390", "molecular_formula": "C16H14O4", "smiles": "CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C", "inchi_key": "IGWDEVSBEKYORK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Imperatoria ostruthium", "total_molweight": "270.283", "clogp": "3.5483", "clogs": "-4.283", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Pranferol", "pubchem_id": "159751", "cdb_id": "CDB0391", "molecular_formula": "C16H16O5", "smiles": "CC(C)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "JZRGHDSNRVNBNT-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Prangos ferulaceae", "total_molweight": "288.298", "clogp": "2.3906", "clogs": "-4.148", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.9" }, { "name": "Pabulenol", "pubchem_id": "3009225", "cdb_id": "CDB0392", "molecular_formula": "C16H14O5", "smiles": "C=C(C)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "BVMOMQJYQYBMKL-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Prangos pabularia", "total_molweight": "286.282", "clogp": "2.5932", "clogs": "-4.051", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.9" }, { "name": "Gosferol", "pubchem_id": "511358", "cdb_id": "CDB0393", "molecular_formula": "C16H14O5", "smiles": "C=C(C)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "BVMOMQJYQYBMKL-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Prangos ferulaceae", "total_molweight": "286.282", "clogp": "2.5932", "clogs": "-4.051", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.9" }, { "name": "Prangolarine (( + )-Oxypeucedanin)", "pubchem_id": "928465", "cdb_id": "CDB0394", "molecular_formula": "C16H14O5", "smiles": "CC1(C)O[C@H]1COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "QTAGQHZOLRFCBU-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Prangos pabularia", "total_molweight": "286.282", "clogp": "2.1175", "clogs": "-4.179", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.2" }, { "name": "Isooxypeucedanin", "pubchem_id": "625383", "cdb_id": "CDB0395", "molecular_formula": "C16H14O5", "smiles": "CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3", "inchi_key": "USLPJJIUMAKBIU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica sylvestris", "total_molweight": "286.282", "clogp": "2.3594", "clogs": "-4.199", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "65.74" }, { "name": "(+ )-Oxypeucedanin Hydrate", "pubchem_id": "17536", "cdb_id": "CDB0396", "molecular_formula": "C16H16O6", "smiles": "CC(C)(O)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "PEWFWDOPJISUOK-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica gmelini, Peucedanum palustre", "total_molweight": "304.297", "clogp": "1.5311", "clogs": "-3.698", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "89.13" }, { "name": "(+ )-Oxypeucedanin Methanolate", "pubchem_id": "483514", "cdb_id": "CDB0397", "molecular_formula": "C17H18O6", "smiles": "COC(C)(C)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "UHENVVIVPZCJOA-AWEZNQCLSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Skimmia japonica", "total_molweight": "318.324", "clogp": "1.959", "clogs": "-3.826", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "78.13" }, { "name": "Ostruthol", "pubchem_id": "6441273", "cdb_id": "CDB0398", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)O[C@@H](COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O", "inchi_key": "WXULKGXQMWVWMP-KRWDZBQOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Peucedanum ostruthium", "total_molweight": "386.399", "clogp": "3.2787", "clogs": "-4.544", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "95.2" }, { "name": "Japoangelol C", "pubchem_id": "10554599", "cdb_id": "CDB0399", "molecular_formula": "C33H38O7", "smiles": "CCCCCCCC=CC(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O", "inchi_key": "PZHIVNBTNDVCEU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica japonica", "total_molweight": "546.658", "clogp": "6.8911", "clogs": "-10.888", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "15", "polar_surface_area": "98.36" }, { "name": "Japoangelol D", "pubchem_id": "10674138", "cdb_id": "CDB0400", "molecular_formula": "C33H38O7", "smiles": "CCCCCCCC=CC(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O", "inchi_key": "ZUIYHSOAFCLTEN-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica japonica", "total_molweight": "546.658", "clogp": "6.8911", "clogs": "-10.888", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "15", "polar_surface_area": "98.36" }, { "name": "Saxalin", "pubchem_id": "182277", "cdb_id": "CDB0401", "molecular_formula": "C16H15ClO5", "smiles": "CC(C)(Cl)[C@@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "QPHPWCUVCZXUEP-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica saxatilis", "total_molweight": "322.743", "clogp": "2.7393", "clogs": "-4.497", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.9" }, { "name": "Aurantiumal", "pubchem_id": "122201415", "cdb_id": "CDB0402", "molecular_formula": "C21H22O5", "smiles": "CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C)(C)C=O", "inchi_key": "JBBNVKWFZYFPIG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus paradisi", "total_molweight": "354.401", "clogp": "4.5566", "clogs": "-5.138", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "65.74" }, { "name": "Bergamottin (Bergaptin)", "pubchem_id": "5471349", "cdb_id": "CDB0403", "molecular_formula": "C21H22O4", "smiles": "CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C", "inchi_key": "DBMJZOMNXBSRED-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus bergamia", "total_molweight": "338.402", "clogp": "5.7201", "clogs": "-5.259", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "48.67" }, { "name": "Anhydronotoptol", "pubchem_id": "5319004", "cdb_id": "CDB0404", "molecular_formula": "C21H20O4", "smiles": "CC(=C)C=CCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C", "inchi_key": "SFUVOLKWTCFJSX-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "336.386", "clogp": "5.5346", "clogs": "-5.198", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "48.67" }, { "name": "Notopterol", "pubchem_id": "5320227", "cdb_id": "CDB0405", "molecular_formula": "C21H22O5", "smiles": "CC(C)=C[C@@H](O)CC(C)=CCOC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "BKIACVAZUKISOR-OAHLLOKOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "354.401", "clogp": "4.6983", "clogs": "-4.86", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "68.9" }, { "name": "Ethylnotopterol", "pubchem_id": "5317258", "cdb_id": "CDB0406", "molecular_formula": "C23H26O5", "smiles": "CCO[C@H](C=C(C)C)CC(C)=CCOC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "HUIKFGYKROOMLM-QGZVFWFLSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "382.454", "clogp": "5.5325", "clogs": "-5.288", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "57.9" }, { "name": "Notoptol", "pubchem_id": "5320228", "cdb_id": "CDB0407", "molecular_formula": "C21H22O5", "smiles": "CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CC=CC(C)(C)O", "inchi_key": "WIEGIEBFVOUTDV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "354.401", "clogp": "4.4725", "clogs": "-4.845", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "68.9" }, { "name": "Notoptolide", "pubchem_id": "5320229", "cdb_id": "CDB0408", "molecular_formula": "C25H30O6", "smiles": "CCO[C@H](C)OC(C)(C)C=CCC(C)=CCOC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "KVOVLZYNXYSDNA-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "426.507", "clogp": "5.4332", "clogs": "-5.515", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "10", "polar_surface_area": "67.13" }, { "name": "Anhydronotoptoloxide", "pubchem_id": "5319014", "cdb_id": "CDB0409", "molecular_formula": "C21H20O5", "smiles": "CC(=C)C1C(O1)CC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C", "inchi_key": "RHKSSBBUZBOFLR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Notopterygium incisum", "total_molweight": "352.385", "clogp": "4.4122", "clogs": "-5.109", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "61.2" }, { "name": "Archangelin (Iselin)", "pubchem_id": "177156", "cdb_id": "CDB0410", "molecular_formula": "C21H22O4", "smiles": "CC1=C(CCC(C1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4", "inchi_key": "NETRCGJRLNZPCW-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica archangelica", "total_molweight": "338.402", "clogp": "4.5659", "clogs": "-5.37", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Kanzonol Q", "pubchem_id": "11253965", "cdb_id": "CDB0411", "molecular_formula": "C15H16O4", "smiles": "CC1(CCC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C", "inchi_key": "HJUDWPJIBKIYQS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Glycyrrhiza uralensis", "total_molweight": "260.288", "clogp": "2.6179", "clogs": "-3.512", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Clausenin", "pubchem_id": "5315948", "cdb_id": "CDB0412", "molecular_formula": "C14H12O5", "smiles": "CC1(CC(=O)C2=C(O1)C=C3C(=C2O)C=CC(=O)O3)C", "inchi_key": "XFSINVCSJTYZGH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena heptaphylla", "total_molweight": "260.244", "clogp": "1.7914", "clogs": "-3.379", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "72.83" }, { "name": "Eriobrucinol", "pubchem_id": "102059837", "cdb_id": "CDB0413", "molecular_formula": "C19H20O4", "smiles": "CC1(C2CCC3(C2C1C4=C(O3)C=C5C(=C4O)C=CC(=O)O5)C)C", "inchi_key": "FIAJUSACIWBXJG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon brucei", "total_molweight": "312.364", "clogp": "3.5742", "clogs": "-4.395", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Hydroxyeriobrucinol", "pubchem_id": "101635471", "cdb_id": "CDB0414", "molecular_formula": "C19H20O5", "smiles": "CC1(C2C(CC3(C2C1C4=C(O3)C=C5C(=C4O)C=CC(=O)O5)C)O)C", "inchi_key": "ZSTCJSXZGHSBEH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon brucei", "total_molweight": "328.363", "clogp": "2.7221", "clogs": "-3.996", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "75.99" }, { "name": "Xanthoxylin", "pubchem_id": "66654", "cdb_id": "CDB0415", "molecular_formula": "C10H12O4", "smiles": "CC(=O)C1=C(C=C(C=C1OC)OC)O", "inchi_key": "FBUBVLUPUDBFME-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum americanum", "total_molweight": "196.201", "clogp": "1.0451", "clogs": "-2.04", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Phyllocoumarin", "pubchem_id": "44257095", "cdb_id": "CDB0416", "molecular_formula": "C18H14O7", "smiles": "C1C(C(OC2=C1C(=CC3=C2C=CC(=O)O3)O)C4=CC(=C(C=C4)O)O)O", "inchi_key": "JXVQELAURPRTFD-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Phyllocladus trichomanoides", "total_molweight": "342.302", "clogp": "1.6922", "clogs": "-2.814", "h_acceptors": "7", "h_donors": "4", "rotatable_bonds": "1", "polar_surface_area": "116.45" }, { "name": "Alloxanthoxyletin", "pubchem_id": "5317485", "cdb_id": "CDB0417", "molecular_formula": "C15H14O4", "smiles": "CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C", "inchi_key": "WTBVBNPZXAQTHI-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum americanum", "total_molweight": "258.272", "clogp": "2.4541", "clogs": "-3.647", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Protobruceol-I", "pubchem_id": "101636143", "cdb_id": "CDB0418", "molecular_formula": "C19H20O4", "smiles": "CC(C)=CCC[C@@]1(C)C=CC2=C(O)C=C3OC(=O)C=CC3=C2O1", "inchi_key": "GYGKRTUNBQDVIZ-IBGZPJMESA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon brucei var. cinereus", "total_molweight": "312.364", "clogp": "4.3502", "clogs": "-4.309", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Deoxybruceol", "pubchem_id": "101635470", "cdb_id": "CDB0419", "molecular_formula": "C19H20O4", "smiles": "CC1(C2CCC3(CC2C4=C(O3)C=C5C(=C4O1)C=CC(=O)O5)C)C", "inchi_key": "NHTYZRTXNCKKNM-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon brucei", "total_molweight": "312.364", "clogp": "3.8085", "clogs": "-4.729", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "Bruceol", "pubchem_id": "56841144", "cdb_id": "CDB0420", "molecular_formula": "C19H20O5", "smiles": "CC1(C2CCC3(C(C2C4=C(O1)C=C5C(=C4O3)C=CC(=O)O5)O)C)C", "inchi_key": "AINCADFEINJXSR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon brucei", "total_molweight": "328.363", "clogp": "2.9564", "clogs": "-4.33", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "64.99" }, { "name": "Murrayacarpin B", "pubchem_id": "14189867", "cdb_id": "CDB0421", "molecular_formula": "C12H12O5", "smiles": "COC1=CC(=C(C2=C1C=CC(=O)O2)CO)OC", "inchi_key": "FAMKZZUKJPKMBR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "236.222", "clogp": "0.7601", "clogs": "-2.29", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "64.99" }, { "name": "Toddalenone", "pubchem_id": "101893838", "cdb_id": "CDB0422", "molecular_formula": "C15H14O5", "smiles": "CC(=O)C=CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC", "inchi_key": "MNCJDGPGSIIWJA-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "274.271", "clogp": "1.8494", "clogs": "-3.236", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Gleinene", "pubchem_id": "15609901", "cdb_id": "CDB0423", "molecular_formula": "C16H18O4", "smiles": "CC(C)C=CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC", "inchi_key": "FFNZQIVNQOWUPG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya gleinei", "total_molweight": "274.315", "clogp": "3.1207", "clogs": "-3.744", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "44.76" }, { "name": "Sibiricol", "pubchem_id": "13917413", "cdb_id": "CDB0424", "molecular_formula": "C15H16O4", "smiles": "CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)O)OC)C", "inchi_key": "MKGYIKJRURRPKS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Seseli sibiricum", "total_molweight": "260.288", "clogp": "3.1042", "clogs": "-3.031", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Coumurrayin", "pubchem_id": "176911", "cdb_id": "CDB0425", "molecular_formula": "C16H18O4", "smiles": "CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C", "inchi_key": "CPXPWRXPEOMRNV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "274.315", "clogp": "3.3799", "clogs": "-3.345", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "44.76" }, { "name": "Sesibiricin", "pubchem_id": "12315487", "cdb_id": "CDB0426", "molecular_formula": "C20H24O4", "smiles": "CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C", "inchi_key": "CHXXLEUCXDMIPM-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Seseli sibiricum", "total_molweight": "328.407", "clogp": "5.0492", "clogs": "-4.081", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "44.76" }, { "name": "Omphamurin", "pubchem_id": "157112", "cdb_id": "CDB0427", "molecular_formula": "C16H18O5", "smiles": "C=C(C)[C@@H](O)CC1=C2OC(=O)C=CC2=C(OC)C=C1OC", "inchi_key": "NUABNGXDPYIGQM-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya omphalocarpa", "total_molweight": "290.314", "clogp": "2.4248", "clogs": "-3.113", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "( - )-Sibiricin", "pubchem_id": "12315526", "cdb_id": "CDB0428", "molecular_formula": "C16H18O5", "smiles": "COC1=CC(OC)=C2C=CC(=O)OC2=C1C[C@@H]1OC1(C)C", "inchi_key": "UOEQXGRDVIMHFZ-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya gleinei", "total_molweight": "290.314", "clogp": "1.9491", "clogs": "-3.241", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "57.29" }, { "name": "Sesebrin", "pubchem_id": "12772888", "cdb_id": "CDB0429", "molecular_formula": "C20H24O5", "smiles": "COC1=CC(OCC=C(C)C)=C2C=CC(=O)OC2=C1C[C@@H]1OC1(C)C", "inchi_key": "BRUAGUVBIBZDRG-KRWDZBQOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Seseli sibiricum", "total_molweight": "344.406", "clogp": "3.6184", "clogs": "-3.977", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "57.29" }, { "name": "Glabralactone (Angelicone)", "pubchem_id": "616303", "cdb_id": "CDB0430", "molecular_formula": "C16H16O5", "smiles": "CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C", "inchi_key": "JEDBBFHVVHKMKS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Angelica glabra, Angelica ursina", "total_molweight": "288.298", "clogp": "2.4916", "clogs": "-3.526", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Isosibiricin", "pubchem_id": "5316871", "cdb_id": "CDB0431", "molecular_formula": "C16H18O5", "smiles": "CC(C)C(=O)CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC", "inchi_key": "ISXFUPHLGNGMIC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Severinia buxifolia", "total_molweight": "290.314", "clogp": "2.191", "clogs": "-3.261", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "61.83" }, { "name": "Mexoticin", "pubchem_id": "4465807", "cdb_id": "CDB0432", "molecular_formula": "C16H20O6", "smiles": "COC1=CC(OC)=C2C=CC(=O)OC2=C1C[C@H](O)C(C)(C)O", "inchi_key": "JVCJUTNJQMKKCK-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Severinia buxifolia", "total_molweight": "308.329", "clogp": "1.3627", "clogs": "-2.76", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "85.22" }, { "name": "(-)-Mexoticin (Isomexoticin)", "pubchem_id": "821399", "cdb_id": "CDB0433", "molecular_formula": "C16H20O6", "smiles": "COC1=CC(OC)=C2C=CC(=O)OC2=C1C[C@H](O)C(C)(C)O", "inchi_key": "JVCJUTNJQMKKCK-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya paniculata", "total_molweight": "308.329", "clogp": "1.3627", "clogs": "-2.76", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "85.22" }, { "name": "Omphalocarpin", "pubchem_id": "101988840", "cdb_id": "CDB0434", "molecular_formula": "C17H22O6", "smiles": "CC(C(C)(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)OC", "inchi_key": "GHXPTZOTUKKASE-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Murraya paniculata var. omphalocarpa", "total_molweight": "322.356", "clogp": "1.7906", "clogs": "-2.888", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "74.22" }, { "name": "Sesebrinol", "pubchem_id": "12772889", "cdb_id": "CDB0435", "molecular_formula": "C20H26O6", "smiles": "COC1=CC(OCC=C(C)C)=C2C=CC(=O)OC2=C1C[C@H](O)C(C)(C)O", "inchi_key": "UNAHBFVKPGDHSP-KRWDZBQOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Seseli sibiricum", "total_molweight": "362.42", "clogp": "3.032", "clogs": "-3.496", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "85.22" }, { "name": "Toddacoumaquinone", "pubchem_id": "10046907", "cdb_id": "CDB0436", "molecular_formula": "C23H18O7", "smiles": "CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C(C4=C3OC(=O)C=C4)OC)OC", "inchi_key": "SQTLGMZYHSFVGI-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "406.389", "clogp": "3.0684", "clogs": "-6.121", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "88.13" }, { "name": "Isobergaptol", "pubchem_id": "10198122", "cdb_id": "CDB0437", "molecular_formula": "C11H6O4", "smiles": "C1=CC(=O)OC2=C1C(=CC3=C2C=CO3)O", "inchi_key": "OOWBIFOFDYBTAE-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Heracleum thomsoni", "total_molweight": "202.165", "clogp": "1.6033", "clogs": "-3.233", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "59.67" }, { "name": "Isobergapten", "pubchem_id": "68082", "cdb_id": "CDB0438", "molecular_formula": "C12H8O4", "smiles": "COC1=C2C=CC(=O)OC2=C3C=COC3=C1", "inchi_key": "AJSPSRWWZBBIOR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Pimpinella saxifraga", "total_molweight": "216.192", "clogp": "1.879", "clogs": "-3.547", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "48.67" }, { "name": "Lanatin", "pubchem_id": "53398715", "cdb_id": "CDB0439", "molecular_formula": "C16H14O4", "smiles": "CC(=CCOC1=C2C=CC(=O)OC2=C3C=COC3=C1)C", "inchi_key": "KRMAZPGDYXHYMX-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Heracleum lanatum", "total_molweight": "270.283", "clogp": "3.5483", "clogs": "-4.283", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Cis-Grandmarin", "pubchem_id": "21574272", "cdb_id": "CDB0440", "molecular_formula": "C15H16O6", "smiles": "CC1(C(C(C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)O)O)C", "inchi_key": "RRUHFAXVNXSPNG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus medica", "total_molweight": "292.286", "clogp": "1.0398", "clogs": "-2.565", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "85.22" }, { "name": "Trans-Grandmarin", "pubchem_id": "14213970", "cdb_id": "CDB0441", "molecular_formula": "C15H16O6", "smiles": "CC1(C(C(C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)O)O)C", "inchi_key": "RRUHFAXVNXSPNG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus tamurana x C. kinokuni", "total_molweight": "292.286", "clogp": "1.0398", "clogs": "-2.565", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "85.22" }, { "name": "Glycycoumarin", "pubchem_id": "5317756", "cdb_id": "CDB0442", "molecular_formula": "C21H20O6", "smiles": "CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C", "inchi_key": "NZYSZZDSYIBYLC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Glycyrrhiza uralensis", "total_molweight": "368.384", "clogp": "3.668", "clogs": "-3.396", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "96.22" }, { "name": "Glycyrin", "pubchem_id": "480787", "cdb_id": "CDB0443", "molecular_formula": "C22H22O6", "smiles": "CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C", "inchi_key": "FWWGXZYUURXJLK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Glycyrrhiza sp.", "total_molweight": "382.411", "clogp": "3.9437", "clogs": "-3.71", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "85.22" }, { "name": "Sisafolin", "pubchem_id": "44257545", "cdb_id": "CDB0444", "molecular_formula": "C18H14O7", "smiles": "COC1=C(C=CC(=C1)O)C2=CC(=O)OC3=CC(=C(C(=C23)O)C=O)OC", "inchi_key": "ZXKVXOALVPANGD-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Dalbergia latifolia", "total_molweight": "342.302", "clogp": "2.0974", "clogs": "-3.343", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "102.29" }, { "name": "Furopinnarin", "pubchem_id": "179399", "cdb_id": "CDB0445", "molecular_formula": "C17H16O4", "smiles": "CC(C)(C=C)C1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2", "inchi_key": "ZPLVEUIOSKJIDT-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Ruta pinnata", "total_molweight": "284.31", "clogp": "3.7298", "clogs": "-4.916", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Hortiolone", "pubchem_id": "101281776", "cdb_id": "CDB0446", "molecular_formula": "C19H18O4", "smiles": "CC(=C)C1=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C", "inchi_key": "QSKJUCLGRZIBCC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Hortia arborea", "total_molweight": "310.348", "clogp": "4.4314", "clogs": "-5.16", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "59.67" }, { "name": "Clausenidin", "pubchem_id": "5315947", "cdb_id": "CDB0447", "molecular_formula": "C19H20O5", "smiles": "CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C", "inchi_key": "RDROOFQFFWIIDK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena heptaphylla", "total_molweight": "328.363", "clogp": "3.6422", "clogs": "-4.748", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "72.83" }, { "name": "Neoacrimarine-D", "pubchem_id": "102078537", "cdb_id": "CDB0448", "molecular_formula": "C38H37NO8", "smiles": "C=CC(C)(C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C[C@@H]2C1=C2OC(C)(C)C=CC2=C2C(=C1O)C(=O)C1=CC=CC(O)=C1N2C", "inchi_key": "BFIGFOVYMXCKHN-NRFANRHFSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "635.711", "clogp": "6.9335", "clogs": "-9.453", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "125.76" }, { "name": "Neoacrimarine-E", "pubchem_id": "102149716", "cdb_id": "CDB0449", "molecular_formula": "C35H35NO9", "smiles": "C=CC(C)(C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C[C@H]2C1=C2NC3=C(C=CC(OC)=C3OC)C(=O)C2=C(O)C=C1OC", "inchi_key": "XFTQVQSYVLDGDM-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "613.661", "clogp": "5.9764", "clogs": "-8.066", "h_acceptors": "10", "h_donors": "3", "rotatable_bonds": "6", "polar_surface_area": "132.78" }, { "name": "Nordentatin", "pubchem_id": "5320206", "cdb_id": "CDB0450", "molecular_formula": "C19H20O4", "smiles": "CC1(C=CC2=C(O1)C3=C(C(=C2O)C(C)(C)C=C)OC(=O)C=C3)C", "inchi_key": "FREXEHTVBRSRGJ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena dentata", "total_molweight": "312.364", "clogp": "4.0292", "clogs": "-4.702", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Dentatin (Poncitrin)", "pubchem_id": "342801", "cdb_id": "CDB0451", "molecular_formula": "C20H22O4", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C", "inchi_key": "QBFYQVZGIDUNIY-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena dentata, Poncirus trifohata", "total_molweight": "326.391", "clogp": "4.3049", "clogs": "-5.016", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "44.76" }, { "name": "Ponfolin", "pubchem_id": "174673", "cdb_id": "CDB0452", "molecular_formula": "C24H28O4", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC(C)(C)C=C)C", "inchi_key": "JUUQZEDESBYHJJ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Poncirus trifohata", "total_molweight": "380.482", "clogp": "5.72", "clogs": "-6.012", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "44.76" }, { "name": "Oxanordentatin", "pubchem_id": "101610321", "cdb_id": "CDB0453", "molecular_formula": "C19H20O5", "smiles": "CC1(C)C=CC2=C(O)C(C(C)(C)[C@@H]3CO3)=C3OC(=O)C=CC3=C2O1", "inchi_key": "UOCNOTHUBXSULD-LBPRGKRZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "328.363", "clogp": "2.9698", "clogs": "-4.338", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "68.29" }, { "name": "Trachyphyllin", "pubchem_id": "71436449", "cdb_id": "CDB0454", "molecular_formula": "C19H20O4", "smiles": "CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C=CC(=O)O2)C", "inchi_key": "NZJOMNMCRDSZDS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Eriostemon trachyphyllus", "total_molweight": "312.364", "clogp": "4.2009", "clogs": "-4.272", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Kinocoumarin", "pubchem_id": "14213975", "cdb_id": "CDB0455", "molecular_formula": "C24H28O4", "smiles": "CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C", "inchi_key": "OPQNNWVPHFUNEH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus medica", "total_molweight": "380.482", "clogp": "5.9768", "clogs": "-5.642", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "55.76" }, { "name": "Dipetaline", "pubchem_id": "5316928", "cdb_id": "CDB0456", "molecular_formula": "C20H22O4", "smiles": "CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C", "inchi_key": "NOGMHSRRWYDWTM-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum dipetalum", "total_molweight": "326.391", "clogp": "4.4766", "clogs": "-4.586", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "44.76" }, { "name": "Avicennin", "pubchem_id": "5321265", "cdb_id": "CDB0457", "molecular_formula": "C20H20O4", "smiles": "CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC", "inchi_key": "AKGXRWOSGJLLNQ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "324.375", "clogp": "4.42", "clogs": "-4.888", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "44.76" }, { "name": "Avicennol", "pubchem_id": "15118768", "cdb_id": "CDB0458", "molecular_formula": "C20H22O5", "smiles": "CC1(C=CC2=C(O1)C3=C(C(=C2OC)C=CC(C)(C)O)OC(=O)C=C3)C", "inchi_key": "AXYRILDCSATJFU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "342.39", "clogp": "3.3579", "clogs": "-4.535", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "64.99" }, { "name": "Cis-Avicennol", "pubchem_id": "15118769", "cdb_id": "CDB0459", "molecular_formula": "C20H22O5", "smiles": "CC1(C=CC2=C(O1)C3=C(C(=C2OC)C=CC(C)(C)O)OC(=O)C=C3)C", "inchi_key": "AXYRILDCSATJFU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum elephantiasis", "total_molweight": "342.39", "clogp": "3.3579", "clogs": "-4.535", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "64.99" }, { "name": "Citrusarin-A", "pubchem_id": "15108309", "cdb_id": "CDB0460", "molecular_formula": "C19H20O4", "smiles": "CC1C(C2=C(O1)C3=C(C4=C2OC(=O)C=C4)OC(C=C3)(C)C)(C)C", "inchi_key": "AOIFNIMKVOPLGP-SNVBAGLBSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "312.364", "clogp": "3.5256", "clogs": "-5.031", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "Citrusarin-B", "pubchem_id": "15108310", "cdb_id": "CDB0461", "molecular_formula": "C19H20O4", "smiles": "CC1C(C2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(=O)C=C3)(C)C", "inchi_key": "XJGSKSKCCPKGNZ-SNVBAGLBSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "312.364", "clogp": "3.5256", "clogs": "-5.031", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "Dipetalolactone (Hortiline)", "pubchem_id": "11438305", "cdb_id": "CDB0462", "molecular_formula": "C19H18O4", "smiles": "CC1(C=CC2=C(O1)C3=C(C4=C2OC(C=C4)(C)C)OC(=O)C=C3)C", "inchi_key": "BHLCTWNBGOOKAJ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Zanthoxylum dipetalum", "total_molweight": "310.348", "clogp": "3.5508", "clogs": "-4.888", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "Aflatoxin B2", "pubchem_id": "2724360", "cdb_id": "CDB0463", "molecular_formula": "C17H14O6", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1", "inchi_key": "WWSYXEZEXMQWHT-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus flavus", "total_molweight": "314.292", "clogp": "1.9021", "clogs": "-3.042", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "71.06" }, { "name": "Aflatoxin B1", "pubchem_id": "186907", "cdb_id": "CDB0464", "molecular_formula": "C17H12O6", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1", "inchi_key": "OQIQSTLJSLGHID-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus flavus", "total_molweight": "312.276", "clogp": "1.6346", "clogs": "-3.266", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "71.06" }, { "name": "Aflatoxin B2A", "pubchem_id": "104825", "cdb_id": "CDB0465", "molecular_formula": "C17H14O7", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CC(OC5OC4=C1)O", "inchi_key": "PFQSKXVNBUHPIW-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "330.291", "clogp": "1.5516", "clogs": "-2.856", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "91.29" }, { "name": "Aflatoxin M2", "pubchem_id": "23318", "cdb_id": "CDB0466", "molecular_formula": "C17H14O7", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O", "inchi_key": "OQLKWHFMUPJCJY-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "330.291", "clogp": "0.8897", "clogs": "-2.54", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "91.29" }, { "name": "Aflatoxin M1", "pubchem_id": "15558498", "cdb_id": "CDB0467", "molecular_formula": "C17H12O7", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O", "inchi_key": "MJBWDEQAUQTVKK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "328.275", "clogp": "0.6222", "clogs": "-2.764", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "91.29" }, { "name": "Aflatoxin M2A", "pubchem_id": "148014", "cdb_id": "CDB0468", "molecular_formula": "C17H14O8", "smiles": "COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CC(O5)O)O", "inchi_key": "JHYYYOLGLPXKOI-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "346.29", "clogp": "0.5392", "clogs": "-2.354", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "111.52" }, { "name": "Aflatoxin G2", "pubchem_id": "2724362", "cdb_id": "CDB0469", "molecular_formula": "C17H14O7", "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1", "inchi_key": "WPCVRWVBBXIRMA-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "330.291", "clogp": "1.2223", "clogs": "-2.753", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "80.29" }, { "name": "Aflatoxin G1", "pubchem_id": "14421", "cdb_id": "CDB0470", "molecular_formula": "C17H12O7", "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1", "inchi_key": "XWIYFDMXXLINPU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "328.275", "clogp": "0.9548", "clogs": "-2.977", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "80.29" }, { "name": "Aflatoxin G2A", "pubchem_id": "105095", "cdb_id": "CDB0471", "molecular_formula": "C17H14O8", "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CC(OC5OC4=C1)O", "inchi_key": "PHYKMMVEUJESOM-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "346.29", "clogp": "0.8718", "clogs": "-2.567", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "100.52" }, { "name": "Aflatoxin Gm2", "pubchem_id": "131751028", "cdb_id": "CDB0472", "molecular_formula": "C17H14O8", "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O", "inchi_key": "OZSVZTQMDLNGFU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "346.29", "clogp": "0.2099", "clogs": "-2.251", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "100.52" }, { "name": "Aflatoxin Gm", "pubchem_id": "101243999", "cdb_id": "CDB0473", "molecular_formula": "C17H14O8", "smiles": "COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O", "inchi_key": "OZSVZTQMDLNGFU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Aspergillus fiavus", "total_molweight": "346.29", "clogp": "0.2099", "clogs": "-2.251", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "100.52" }, { "name": "Claucavatin-B", "pubchem_id": "102446087", "cdb_id": "CDB0474", "molecular_formula": "C24H30O5", "smiles": "CC1(C(CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)O)C", "inchi_key": "XNKGBWKBHHJMFK-MRXNPFEDSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "398.497", "clogp": "5.2885", "clogs": "-5.108", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Claucavatin-A", "pubchem_id": "102446086", "cdb_id": "CDB0475", "molecular_formula": "C24H28O5", "smiles": "CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C", "inchi_key": "NMVOQBXMPKNNCL-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "396.481", "clogp": "5.5898", "clogs": "-5.688", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "Neoacrimarine-B", "pubchem_id": "102277789", "cdb_id": "CDB0476", "molecular_formula": "C39H41NO9", "smiles": "C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C[C@H]3C3=C4NC5=C(C=CC(O)=C5OC)C(=O)C4=C(O)C=C3OC)C(C(C)(C)C=C)=C2OC1=O", "inchi_key": "LOTKMARBSZKWMQ-FQEVSTJZSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "667.753", "clogp": "7.6483", "clogs": "-8.692", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "7", "polar_surface_area": "143.78" }, { "name": "Neoacrimarine-A", "pubchem_id": "131752804", "cdb_id": "CDB0477", "molecular_formula": "C40H43NO9", "smiles": "C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C[C@H]3C3=C4NC5=C(C=CC(OC)=C5OC)C(=O)C4=C(O)C=C3OC)C(C(C)(C)C=C)=C2OC1=O", "inchi_key": "MHPPNTXKFWUDIA-NRFANRHFSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus paradisi x C. tangerina", "total_molweight": "681.779", "clogp": "7.924", "clogs": "-9.006", "h_acceptors": "10", "h_donors": "3", "rotatable_bonds": "8", "polar_surface_area": "132.78" }, { "name": "Oxaclausarin", "pubchem_id": "15101826", "cdb_id": "CDB0478", "molecular_formula": "C24H28O5", "smiles": "C=CC(C)(C)C1=CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(C)(C)[C@@H]3CO3)=C2OC1=O", "inchi_key": "IYPNGWLLGHHVAB-INIZCTEOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Citrus hassaku", "total_molweight": "396.481", "clogp": "4.9174", "clogs": "-5.278", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.29" }, { "name": "Pseudocordatolide C", "pubchem_id": "467236", "cdb_id": "CDB0479", "molecular_formula": "C20H22O5", "smiles": "CC1C(OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1O)(C)C)C)C", "inchi_key": "AAPFBQWCKBJQGL-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum lanigerum var. austrocoriaceum", "total_molweight": "342.39", "clogp": "3.0381", "clogs": "-3.985", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "64.99" }, { "name": "Oblongulide", "pubchem_id": "6450922", "cdb_id": "CDB0480", "molecular_formula": "C21H22O5", "smiles": "CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C)OC(C=C2)(C)C)OC", "inchi_key": "MBFFYFBHNRLSMO-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum cordatooblongum", "total_molweight": "354.401", "clogp": "3.6665", "clogs": "-4.496", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Cordatolide B", "pubchem_id": "469581", "cdb_id": "CDB0481", "molecular_formula": "C20H22O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C)C4=C2C=CC(O4)(C)C)C", "inchi_key": "VFKOXOKVQKGOTG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum cordatooblongum", "total_molweight": "342.39", "clogp": "3.0381", "clogs": "-3.985", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "64.99" }, { "name": "Cordatolide A", "pubchem_id": "126938", "cdb_id": "CDB0482", "molecular_formula": "C20H22O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C)C4=C2C=CC(O4)(C)C)C", "inchi_key": "VFKOXOKVQKGOTG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum cordatooblongum", "total_molweight": "342.39", "clogp": "3.0381", "clogs": "-3.985", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "64.99" }, { "name": "Mammea B/Ac", "pubchem_id": "44546134", "cdb_id": "CDB0483", "molecular_formula": "C21H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CCC)O", "inchi_key": "HDHKEYMZRICGLG-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum cordatooblongum", "total_molweight": "358.432", "clogp": "4.5955", "clogs": "-4.21", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Mammea B/ Ab (Mab 2)", "pubchem_id": "71436830", "cdb_id": "CDB0484", "molecular_formula": "C22H28O5", "smiles": "CCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)[C@@H](C)CC)C(O)=C12", "inchi_key": "PQMOXTJVIYEOQL-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "372.459", "clogp": "4.8138", "clogs": "-4.37", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Mammea B/Bd", "pubchem_id": "102383790", "cdb_id": "CDB0485", "molecular_formula": "C21H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)C)O)CC=C(C)C)O", "inchi_key": "FLFMHVIZGHIVEJ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana, Mammea africana", "total_molweight": "358.432", "clogp": "4.3594", "clogs": "-4.1", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "83.83" }, { "name": "Mammeab/Bc (Normammein)", "pubchem_id": "71438014", "cdb_id": "CDB0486", "molecular_formula": "C21H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CCC)O)CC=C(C)C)O", "inchi_key": "KXLBWJRELYDBOS-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "358.432", "clogp": "4.5955", "clogs": "-4.21", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Mammea B/Bb", "pubchem_id": "53320112", "cdb_id": "CDB0487", "molecular_formula": "C22H28O5", "smiles": "CCCC1=CC(=O)OC2=C(C(=O)[C@@H](C)CC)C(O)=C(CC=C(C)C)C(O)=C12", "inchi_key": "FSOGIJPGPZWNGO-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "372.459", "clogp": "4.8138", "clogs": "-4.37", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "(Neomammein)", "pubchem_id": "10339247", "cdb_id": "CDB0488", "molecular_formula": "C22H28O5", "smiles": "CCCC1=CC(=O)OC2=C(C(=O)[C@@H](C)CC)C(O)=C(CC=C(C)C)C(O)=C12", "inchi_key": "FSOGIJPGPZWNGO-ZDUSSCGKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "372.459", "clogp": "4.8138", "clogs": "-4.37", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Mammein (Mammea B/Ba) (Ferruol B)", "pubchem_id": "5489487", "cdb_id": "CDB0489", "molecular_formula": "C22H28O5", "smiles": "CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)C)O", "inchi_key": "LYJWLIYDNZREPC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua ferrea", "total_molweight": "372.459", "clogp": "4.8138", "clogs": "-4.37", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Mammeab/Aa (Isomammein)", "pubchem_id": "5748528", "cdb_id": "CDB0490", "molecular_formula": "C22H28O5", "smiles": "CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CC(C)C)O", "inchi_key": "VXFHCMCZMKQIMR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "372.459", "clogp": "4.8138", "clogs": "-4.37", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "83.83" }, { "name": "Surangin A", "pubchem_id": "5321563", "cdb_id": "CDB0491", "molecular_formula": "C27H36O5", "smiles": "CCCC1=CC(=O)OC2=C(C(=O)[C@@H](C)CC)C(O)=C(CC=C(C)CCC=C(C)C)C(O)=C12", "inchi_key": "HTVCZGDEKPMUHH-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea longifolia", "total_molweight": "440.578", "clogp": "6.9856", "clogs": "-5.346", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "10", "polar_surface_area": "83.83" }, { "name": "(Mab 4)Mammeab/Ab Cyclo F", "pubchem_id": "131751071", "cdb_id": "CDB0492", "molecular_formula": "C22H28O6", "smiles": "CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=C12)O)C(=O)C(C)CC)C(C)(C)O", "inchi_key": "KTJYLXIAFCVVBF-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea africana", "total_molweight": "388.458", "clogp": "3.5007", "clogs": "-4.452", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "93.06" }, { "name": "(Furomammea G) Mammea B/Aa Cyclo F", "pubchem_id": "90472431", "cdb_id": "CDB0493", "molecular_formula": "C22H28O6", "smiles": "CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=C12)O)C(=O)CC(C)C)C(C)(C)O", "inchi_key": "KYKWIMFWAYVDJI-OAHLLOKOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "388.458", "clogp": "3.5007", "clogs": "-4.452", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "93.06" }, { "name": "Pyranomammea B", "pubchem_id": "131752522", "cdb_id": "CDB0494", "molecular_formula": "C22H28O6", "smiles": "CCCC1=CC(=O)OC2=C1C(=C3CC(C(OC3=C2C(=O)C(C)CC)(C)C)O)O", "inchi_key": "IWAUBOJXTGEZNN-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "388.458", "clogp": "3.4754", "clogs": "-4.452", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "93.06" }, { "name": "Pyranomammea C", "pubchem_id": "71436829", "cdb_id": "CDB0495", "molecular_formula": "C22H28O6", "smiles": "CCCC1=CC(=O)OC2=C1C(=C3CC(C(OC3=C2C(=O)CC(C)C)(C)C)O)O", "inchi_key": "IWXVZIMHJKPWIP-OAHLLOKOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "388.458", "clogp": "3.4754", "clogs": "-4.452", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "93.06" }, { "name": "Furomammea D", "pubchem_id": "131751483", "cdb_id": "CDB0496", "molecular_formula": "C22H28O7", "smiles": "CCCC1=CC(=O)OC2=C(C(=C3CC(OC3=C12)C(C)(C)OO)O)C(=O)CC(C)C", "inchi_key": "KTMGXZPJSXTUNM-OAHLLOKOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "404.457", "clogp": "3.7028", "clogs": "-4.777", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "102.29" }, { "name": "Calanolide B", "pubchem_id": "65008", "cdb_id": "CDB0497", "molecular_formula": "C22H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O", "inchi_key": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum lanigerum", "total_molweight": "370.443", "clogp": "3.9469", "clogs": "-4.525", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Calanolide A", "pubchem_id": "64972", "cdb_id": "CDB0498", "molecular_formula": "C22H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O", "inchi_key": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum lanigerum", "total_molweight": "370.443", "clogp": "3.9469", "clogs": "-4.525", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Calanolide F", "pubchem_id": "122843", "cdb_id": "CDB0499", "molecular_formula": "C22H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O", "inchi_key": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii var. inophylloide", "total_molweight": "370.443", "clogp": "3.9469", "clogs": "-4.525", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Costatolide", "pubchem_id": "461128", "cdb_id": "CDB0500", "molecular_formula": "C22H26O5", "smiles": "CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O", "inchi_key": "NIDRYBLTWYFCFV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum costatum", "total_molweight": "370.443", "clogp": "3.9469", "clogs": "-4.525", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Pseudocalanolide C", "pubchem_id": "11726636", "cdb_id": "CDB0501", "molecular_formula": "C22H26O5", "smiles": "CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(C(C(OC4=C12)C)C)O)(C)C", "inchi_key": "XCJYGBQSIDIDLV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum lanigerum", "total_molweight": "370.443", "clogp": "3.9469", "clogs": "-4.525", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Pseudocalanolide D", "pubchem_id": "11726517", "cdb_id": "CDB0502", "molecular_formula": "C22H24O5", "smiles": "CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C", "inchi_key": "QOFDITUHNAYYJC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum lanigerum", "total_molweight": "368.428", "clogp": "4.1221", "clogs": "-5.254", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "61.83" }, { "name": "Tomentolide B", "pubchem_id": "5321974", "cdb_id": "CDB0503", "molecular_formula": "C22H24O5", "smiles": "CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)C(C(OC4=C12)C)C)(C)C", "inchi_key": "QOFDITUHNAYYJC-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum tomentosum", "total_molweight": "368.428", "clogp": "4.1221", "clogs": "-5.254", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "61.83" }, { "name": "Assamene", "pubchem_id": "10500479", "cdb_id": "CDB0504", "molecular_formula": "C22H28O6", "smiles": "CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)CC=C(C)C)O", "inchi_key": "LVYGPLHUPURZDF-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Kayea assamica", "total_molweight": "388.458", "clogp": "3.792", "clogs": "-3.971", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Surangin C", "pubchem_id": "5386468", "cdb_id": "CDB0505", "molecular_formula": "C27H36O6", "smiles": "CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)CC=C(C)CCC=C(C)C)O", "inchi_key": "PVNISOOZUQFLJH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea longifolia", "total_molweight": "456.577", "clogp": "5.9638", "clogs": "-4.947", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "10", "polar_surface_area": "104.06" }, { "name": "Surangin B", "pubchem_id": "5321564", "cdb_id": "CDB0506", "molecular_formula": "C29H38O7", "smiles": "CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O", "inchi_key": "UTENTZJIWUVVPY-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea longifolia", "total_molweight": "498.614", "clogp": "6.4484", "clogs": "-5.357", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "12", "polar_surface_area": "110.13" }, { "name": "Mammea C/Ab Cyclo D", "pubchem_id": "131751500", "cdb_id": "CDB0507", "molecular_formula": "C24H30O5", "smiles": "CCCCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)[C@@H](C)CC)C(O)=C12", "inchi_key": "YBYLFVYSBOCFRD-AWEZNQCLSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "398.497", "clogp": "5.0725", "clogs": "-5.526", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "72.83" }, { "name": "Mesuol", "pubchem_id": "5277586", "cdb_id": "CDB0508", "molecular_formula": "C24H24O5", "smiles": "CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O", "inchi_key": "IWUNXYBEJCJQHB-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua ferrea", "total_molweight": "392.45", "clogp": "4.8705", "clogs": "-5.036", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "83.83" }, { "name": "Racemosone", "pubchem_id": "15407040", "cdb_id": "CDB0509", "molecular_formula": "C21H18O6", "smiles": "CCCC(=O)C1=C(C(=C2C(=C1O)C(=CC(=O)O2)C3=CC=CC=C3)C(=O)C)O", "inchi_key": "CWYKFYFKUYOIRI-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua racemosa", "total_molweight": "366.368", "clogp": "2.9553", "clogs": "-4.891", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "100.9" }, { "name": "Racemosol", "pubchem_id": "624971", "cdb_id": "CDB0510", "molecular_formula": "C21H24O4", "smiles": "CC1=C(C=C2CCC3=C(C=CC(=C3O)OC)C4C2=C1OC(C4)(C)C)O", "inchi_key": "PXUNBQVWLWLIHU-OAHLLOKOSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua racemosa", "total_molweight": "340.418", "clogp": "3.8492", "clogs": "-4.211", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "58.92" }, { "name": "Mab 1", "pubchem_id": "6483317", "cdb_id": "CDB0511", "molecular_formula": "C25H26O5", "smiles": "CC[C@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "YALRCXHVQYBSJC-HNNXBMFYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "406.476", "clogp": "5.3249", "clogs": "-5.306", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "83.83" }, { "name": "Disparinol B", "pubchem_id": "10047855", "cdb_id": "CDB0512", "molecular_formula": "C25H26O6", "smiles": "CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O", "inchi_key": "ZJEGMYRKQKKGKH-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum dispar", "total_molweight": "422.475", "clogp": "4.3698", "clogs": "-5.074", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Isoracemosol", "pubchem_id": "15407043", "cdb_id": "CDB0513", "molecular_formula": "C24H24O6", "smiles": "C=C(C)[C@@H](O)CC1=C(O)C(C(=O)CCC)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "XSNRTHHONWPPCD-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua racemosa", "total_molweight": "408.449", "clogp": "4.1515", "clogs": "-4.914", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Isodisparinol B", "pubchem_id": "100926911", "cdb_id": "CDB0514", "molecular_formula": "C25H26O6", "smiles": "CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC(C(=C)C)O)O", "inchi_key": "RAIZTULKRWIEBV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum dispar", "total_molweight": "422.475", "clogp": "4.3698", "clogs": "-5.074", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Isodisparinol A", "pubchem_id": "100926910", "cdb_id": "CDB0515", "molecular_formula": "C25H26O6", "smiles": "C=C(C)[C@@H](O)CC1=C(O)C(C(=O)CC(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "ITJOJKQNAUALSC-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum dispar", "total_molweight": "422.475", "clogp": "4.3698", "clogs": "-5.074", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Disparinol A", "pubchem_id": "6483321", "cdb_id": "CDB0516", "molecular_formula": "C25H26O6", "smiles": "C=C(C)[C@@H](O)CC1=C2OC(=O)C=C(C3=CC=CC=C3)C2=C(O)C(C(=O)CC(C)C)=C1O", "inchi_key": "IQMQJKCHMGXLEU-SFHVURJKSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum dispar", "total_molweight": "422.475", "clogp": "4.3698", "clogs": "-5.074", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "7", "polar_surface_area": "104.06" }, { "name": "Furanoracemosone", "pubchem_id": "15407041", "cdb_id": "CDB0517", "molecular_formula": "C21H16O5", "smiles": "CCCC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CO2", "inchi_key": "WUIYLXXBSXOSSJ-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua racemosa", "total_molweight": "348.353", "clogp": "3.8814", "clogs": "-5.662", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "76.74" }, { "name": "Teysmanone B", "pubchem_id": "15381982", "cdb_id": "CDB0518", "molecular_formula": "C26H26O5", "smiles": "CC1C(OC2=C(C(=C3C(=CC(=O)OC3=C2C1=O)C4=CC=CC=C4)OC)CC=C(C)C)C", "inchi_key": "DJQOFJYLUOKIRR-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii var. inophylloide", "total_molweight": "418.487", "clogp": "5.559", "clogs": "-5.888", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Mesuagin", "pubchem_id": "5319380", "cdb_id": "CDB0519", "molecular_formula": "C24H22O5", "smiles": "CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C", "inchi_key": "SVCPILBFQWTZFW-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua ferrea", "total_molweight": "390.434", "clogp": "4.2204", "clogs": "-5.652", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Mesuarin", "pubchem_id": "52057409", "cdb_id": "CDB0520", "molecular_formula": "C25H24O5", "smiles": "CC(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C", "inchi_key": "YZTNMIZRHXSBOA-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mesua [errea", "total_molweight": "404.461", "clogp": "4.4961", "clogs": "-5.966", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Mammeigin", "pubchem_id": "5319255", "cdb_id": "CDB0521", "molecular_formula": "C25H24O5", "smiles": "CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C", "inchi_key": "VSDJRZADBKXDHP-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Mammea americana", "total_molweight": "404.461", "clogp": "4.6748", "clogs": "-5.922", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "Hydroxymammeigin", "pubchem_id": "15478944", "cdb_id": "CDB0522", "molecular_formula": "C25H24O6", "smiles": "C[C@H](CO)CC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "HRZGNXKXQGTISZ-AWEZNQCLSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Kielmeyera elata", "total_molweight": "420.46", "clogp": "3.7481", "clogs": "-5.415", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "93.06" }, { "name": "Isocalanone", "pubchem_id": "11004403", "cdb_id": "CDB0523", "molecular_formula": "C27H20O5", "smiles": "CC1(C=CC2=C3C(=C(C(=C2O1)C(=O)C4=CC=CC=C4)O)C(=CC(=O)O3)C5=CC=CC=C5)C", "inchi_key": "FAZVFXHNTSBJBV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii", "total_molweight": "424.451", "clogp": "4.8065", "clogs": "-6.638", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Apetalolide", "pubchem_id": "11047986", "cdb_id": "CDB0524", "molecular_formula": "C26H24O5", "smiles": "CC=C(C)C(=O)C1=C2C(=C3C(=C1OC)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C", "inchi_key": "IGOQXOXLHZFPHW-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum apetalum", "total_molweight": "416.472", "clogp": "5.0864", "clogs": "-5.972", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Teysmanone A", "pubchem_id": "15381981", "cdb_id": "CDB0525", "molecular_formula": "C27H20O5", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)C(=O)C4=CC=CC=C4)OC(=O)C=C3C5=CC=CC=C5)O)C", "inchi_key": "NYPHJSCHWLYHEU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii var. inophylloide", "total_molweight": "424.451", "clogp": "4.8065", "clogs": "-6.638", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Ponnalide", "pubchem_id": "12314461", "cdb_id": "CDB0526", "molecular_formula": "C25H24O5", "smiles": "CC[C@H](C)C(=O)C1=C2OC(=O)C=C(C3=CC=CC=C3)C2=C2OC(C)(C)C=CC2=C1O", "inchi_key": "MIXHWJJKSJFGCZ-AWEZNQCLSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii var. inophylloide", "total_molweight": "404.461", "clogp": "4.6748", "clogs": "-5.922", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "Calophyllolide", "pubchem_id": "5281392", "cdb_id": "CDB0527", "molecular_formula": "C26H24O5", "smiles": "CC=C(C)C(=O)C1=C(C2=C(C3=C1OC(=O)C=C3C4=CC=CC=C4)OC(C=C2)(C)C)OC", "inchi_key": "PMBLOLOJQZPEND-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "416.472", "clogp": "5.0864", "clogs": "-5.972", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Calanone", "pubchem_id": "5352087", "cdb_id": "CDB0528", "molecular_formula": "C27H20O5", "smiles": "CC1(C=CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)O)C", "inchi_key": "YIMMSKZEXWJKNU-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum teysmannii", "total_molweight": "424.451", "clogp": "4.8065", "clogs": "-6.638", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "72.83" }, { "name": "Inophyllum G-2", "pubchem_id": "455255", "cdb_id": "CDB0529", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C6C(C6(C)C)O5)C", "inchi_key": "NDJILOHYAHLIPO-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "404.461", "clogp": "4.6264", "clogs": "-5.468", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Inophyllum P", "pubchem_id": "455249", "cdb_id": "CDB0530", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "BXENDTPSKAICGV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "404.461", "clogp": "4.458", "clogs": "-5.461", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Inophyllum D", "pubchem_id": "455250", "cdb_id": "CDB0531", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "BXENDTPSKAICGV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "404.461", "clogp": "4.458", "clogs": "-5.461", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Inophyllum B", "pubchem_id": "72412", "cdb_id": "CDB0532", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "BXENDTPSKAICGV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "404.461", "clogp": "4.458", "clogs": "-5.461", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Inophyllum A", "pubchem_id": "455248", "cdb_id": "CDB0533", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "BXENDTPSKAICGV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "404.461", "clogp": "4.458", "clogs": "-5.461", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Soulattrolide", "pubchem_id": "72978", "cdb_id": "CDB0534", "molecular_formula": "C25H24O5", "smiles": "CC1C(OC2=C(C1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "BXENDTPSKAICGV-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum soulauri", "total_molweight": "404.461", "clogp": "4.458", "clogs": "-5.461", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Inophyllum C", "pubchem_id": "455252", "cdb_id": "CDB0535", "molecular_formula": "C25H22O5", "smiles": "CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "YRHQANFINIANSK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Calophyllum inophyllum", "total_molweight": "402.445", "clogp": "4.6332", "clogs": "-6.19", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "61.83" }, { "name": "Trans-( -)-Inophyllolide", "pubchem_id": "5254", "cdb_id": "CDB0536", "molecular_formula": "C25H22O5", "smiles": "CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C", "inchi_key": "YRHQANFINIANSK-UHFFFAOYSA-N", "chemical_class": "5,7-Dioxygenated Coumarins", "natural_source": "Ca/ophyllum teysmannii", "total_molweight": "402.445", "clogp": "4.6332", "clogs": "-6.19", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "61.83" }, { "name": "Aesculetin", "pubchem_id": "5281416", "cdb_id": "CDB0537", "molecular_formula": "C9H6O4", "smiles": "C1=CC(=O)OC2=CC(=C(C=C21)O)O", "inchi_key": "ILEDWLMCKZNDJK-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Euphorbia lathyris", "total_molweight": "178.143", "clogp": "0.806", "clogs": "-1.778", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "66.76" }, { "name": "Isoscopoletin", "pubchem_id": "69894", "cdb_id": "CDB0538", "molecular_formula": "C10H8O4", "smiles": "COC1=C(C=C2C=CC(=O)OC2=C1)O", "inchi_key": "SYTYLPHCLSSCOJ-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Artemisia messerschmidiana", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Prenyletin", "pubchem_id": "3873459", "cdb_id": "CDB0539", "molecular_formula": "C14H14O4", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)C", "inchi_key": "AWEFUQDNSBBNCR-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ptaeroxylon obliquum", "total_molweight": "246.261", "clogp": "2.751", "clogs": "-2.828", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Haplopinol", "pubchem_id": "102187242", "cdb_id": "CDB0540", "molecular_formula": "C14H14O5", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)O)CO", "inchi_key": "KIKJJTKUYYKDFT-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Haplopappus multifolius", "total_molweight": "262.26", "clogp": "1.8243", "clogs": "-2.321", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "Cichoriin", "pubchem_id": "442101", "cdb_id": "CDB0541", "molecular_formula": "C15H16O9", "smiles": "C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "WNBCMONIPIJTSB-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Cichorium intybus", "total_molweight": "340.283", "clogp": "-1.1833", "clogs": "-1.664", "h_acceptors": "9", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "145.91" }, { "name": "Isobaisseoside", "pubchem_id": "101929805", "cdb_id": "CDB0542", "molecular_formula": "C21H26O13", "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)O)O)O)O)O)O)O", "inchi_key": "PQTLOQWHUISKOP-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Eriostemon cymbiformis", "total_molweight": "486.424", "clogp": "-2.0937", "clogs": "-1.871", "h_acceptors": "13", "h_donors": "7", "rotatable_bonds": "5", "polar_surface_area": "204.83" }, { "name": "Scoparone (Scoparin)", "pubchem_id": "8417", "cdb_id": "CDB0543", "molecular_formula": "C11H10O4", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC", "inchi_key": "GUAFOGOEJLSQBT-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Artemisia scoparia", "total_molweight": "206.196", "clogp": "1.3574", "clogs": "-2.406", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "44.76" }, { "name": "Virgatenol", "pubchem_id": "10636169", "cdb_id": "CDB0544", "molecular_formula": "C15H16O5", "smiles": "C=C(C)[C@@H](O)COC1=C(OC)C=C2C=CC(=O)OC2=C1", "inchi_key": "KFAKUXNOLDEZAV-NSHDSACASA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Pterocaulon virgatum", "total_molweight": "276.287", "clogp": "2.0716", "clogs": "-2.91", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "64.99" }, { "name": "Obtusinin", "pubchem_id": "3604942", "cdb_id": "CDB0545", "molecular_formula": "C15H18O6", "smiles": "COC1=C(OC[C@H](O)C(C)(C)O)C=C2OC(=O)C=CC2=C1", "inchi_key": "WXTWDABXJFQNRI-ZDUSSCGKSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Conyza obscura, Haplophyllum obtusifolium", "total_molweight": "294.302", "clogp": "1.0095", "clogs": "-2.557", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "85.22" }, { "name": "Artekeiskeanin A", "pubchem_id": "24823845", "cdb_id": "CDB0546", "molecular_formula": "C20H22O5", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)CCC=C(C)C=O", "inchi_key": "SSKYVKAMMVPTNN-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Artemisia keiskeana", "total_molweight": "342.39", "clogp": "4.0595", "clogs": "-3.826", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "61.83" }, { "name": "Pedicellone", "pubchem_id": "90472499", "cdb_id": "CDB0547", "molecular_formula": "C20H24O6", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)OC)CCC(=O)C(C)(C)O", "inchi_key": "YFNJPFSETJLTAH-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Haplophyllum pedicellatum", "total_molweight": "360.405", "clogp": "3.1501", "clogs": "-3.584", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "82.06" }, { "name": "Scopolin (Murrayin)", "pubchem_id": "439514", "cdb_id": "CDB0548", "molecular_formula": "C16H18O9", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "SGTCGCCQZOUMJJ-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Scopolia japonica", "total_molweight": "354.31", "clogp": "-0.9076", "clogs": "-1.978", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "134.91" }, { "name": "Hymexeisin (Xeroboside)", "pubchem_id": "189520", "cdb_id": "CDB0549", "molecular_formula": "C21H26O13", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O", "inchi_key": "DCERMUGUBKSKBM-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Hymenodictyon excelsum, Xeromphis spinosa", "total_molweight": "486.424", "clogp": "-2.2613", "clogs": "-1.538", "h_acceptors": "13", "h_donors": "6", "rotatable_bonds": "7", "polar_surface_area": "193.83" }, { "name": "Fabiatrin", "pubchem_id": "10994544", "cdb_id": "CDB0550", "molecular_formula": "C21H26O13", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O", "inchi_key": "AHBJPGDMGKOLJC-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Fabiana irnbricata", "total_molweight": "486.424", "clogp": "-2.1427", "clogs": "-1.807", "h_acceptors": "13", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "193.83" }, { "name": "Haploperoside A", "pubchem_id": "21607625", "cdb_id": "CDB0551", "molecular_formula": "C22H28O13", "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)O)O)O)O)O)O", "inchi_key": "FCIZPHNZRNLUJD-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Haplophyllurn perforaturn", "total_molweight": "500.451", "clogp": "-1.818", "clogs": "-2.185", "h_acceptors": "13", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "193.83" }, { "name": "Haploperoside E", "pubchem_id": "21607628", "cdb_id": "CDB0552", "molecular_formula": "C28H38O17", "smiles": "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O)O", "inchi_key": "LLQBCHODNVGKSF-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Haplophyllurn perforaturn", "total_molweight": "646.593", "clogp": "-2.7284", "clogs": "-2.392", "h_acceptors": "17", "h_donors": "8", "rotatable_bonds": "8", "polar_surface_area": "252.75" }, { "name": "Ayapin", "pubchem_id": "3083597", "cdb_id": "CDB0553", "molecular_formula": "C10H6O4", "smiles": "C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "MLQTZXHZYMNZJE-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Eupatorium ayapana", "total_molweight": "190.154", "clogp": "1.6088", "clogs": "-3.081", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "Obliquin", "pubchem_id": "6708593", "cdb_id": "CDB0554", "molecular_formula": "C14H12O4", "smiles": "CC(=C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2", "inchi_key": "DUECABXXAMFFBH-CYBMUJFWSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ptaeroxylon obliquum", "total_molweight": "244.245", "clogp": "2.6762", "clogs": "-3.263", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Bethancorol", "pubchem_id": "90474028", "cdb_id": "CDB0555", "molecular_formula": "C15H12O7", "smiles": "COC(=O)C(=C1COC2=C(O1)C=C3C=CC(=O)OC3=C2)CO", "inchi_key": "VWRZEGWXTFRXOV-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Cneorum tricoccum", "total_molweight": "304.253", "clogp": "1.1751", "clogs": "-2.522", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "91.29" }, { "name": "Maoyancaosu", "pubchem_id": "174952", "cdb_id": "CDB0556", "molecular_formula": "C18H14O7", "smiles": "C1C(OC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C(C4=CC(=C(C=C4)O)O)O", "inchi_key": "ZHXRTJYHLGJEEE-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Euphorbia lunulata", "total_molweight": "342.302", "clogp": "1.4813", "clogs": "-2.925", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "2", "polar_surface_area": "105.45" }, { "name": "Moluccanin", "pubchem_id": "14134112", "cdb_id": "CDB0557", "molecular_formula": "C20H18O8", "smiles": "COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=C4C(=C3)C=CC(=O)O4)CO", "inchi_key": "GBLZBLJGCQTQMB-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Aleurites moluccana", "total_molweight": "386.355", "clogp": "1.9047", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "103.68" }, { "name": "Aesculin", "pubchem_id": "5281417", "cdb_id": "CDB0558", "molecular_formula": "C15H16O9", "smiles": "C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "XHCADAYNFIFUHF-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Aesculus hippocastanum", "total_molweight": "340.283", "clogp": "-1.1833", "clogs": "-1.664", "h_acceptors": "9", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "145.91" }, { "name": "Magnolioside", "pubchem_id": "3084335", "cdb_id": "CDB0559", "molecular_formula": "C16H18O9", "smiles": "COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "WBAVLTNIRYDCPM-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Magnolia macrophylla", "total_molweight": "354.31", "clogp": "-0.9076", "clogs": "-1.978", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "134.91" }, { "name": "Palustroside", "pubchem_id": "5481245", "cdb_id": "CDB0560", "molecular_formula": "C27H30O15", "smiles": "COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O", "inchi_key": "IXWDYBPIGZKUPJ-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ledum palustre", "total_molweight": "594.52", "clogp": "-0.9587", "clogs": "-2.589", "h_acceptors": "15", "h_donors": "8", "rotatable_bonds": "7", "polar_surface_area": "234.29" }, { "name": "Rutacultin", "pubchem_id": "182049", "cdb_id": "CDB0561", "molecular_formula": "C16H18O4", "smiles": "CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC", "inchi_key": "IPLJDPYEDULBAK-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ruta graveolens", "total_molweight": "274.315", "clogp": "3.305", "clogs": "-3.346", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "44.76" }, { "name": "Nordalbergin", "pubchem_id": "5320203", "cdb_id": "CDB0562", "molecular_formula": "C15H10O4", "smiles": "C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)O", "inchi_key": "TZRNJQYCOSMOJS-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia sissoo", "total_molweight": "254.24", "clogp": "2.3041", "clogs": "-2.983", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "66.76" }, { "name": "Dalbergin", "pubchem_id": "442768", "cdb_id": "CDB0563", "molecular_formula": "C16H12O4", "smiles": "COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O", "inchi_key": "AZELSOYQOIUPBZ-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia sissoo", "total_molweight": "268.267", "clogp": "2.5798", "clogs": "-3.297", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Isodalbergin", "pubchem_id": "5318543", "cdb_id": "CDB0564", "molecular_formula": "C16H12O4", "smiles": "COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)O", "inchi_key": "JHRWCFFXJIFILI-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia sissoo", "total_molweight": "268.267", "clogp": "2.5798", "clogs": "-3.297", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Methyldalbergin", "pubchem_id": "1235191", "cdb_id": "CDB0565", "molecular_formula": "C17H14O4", "smiles": "COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC", "inchi_key": "BUZZVHCRHOIKOC-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia sissoo", "total_molweight": "282.294", "clogp": "2.8555", "clogs": "-3.611", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "44.76" }, { "name": "Stevenin", "pubchem_id": "5321501", "cdb_id": "CDB0566", "molecular_formula": "C16H12O5", "smiles": "COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC(=CC=C3)O)O", "inchi_key": "MYVNFPJTNYAPDH-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia stevensonii", "total_molweight": "284.266", "clogp": "2.2341", "clogs": "-3.001", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "75.99" }, { "name": "Melanettin", "pubchem_id": "442808", "cdb_id": "CDB0567", "molecular_formula": "C16H12O5", "smiles": "COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O", "inchi_key": "HUGUGFBIYQBLCS-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia melanoxylon", "total_molweight": "284.266", "clogp": "2.2341", "clogs": "-3.001", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "75.99" }, { "name": "Melannein", "pubchem_id": "15560441", "cdb_id": "CDB0568", "molecular_formula": "C17H14O6", "smiles": "COC1=C(C=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)O)OC)O", "inchi_key": "XZOXEPMJIGHPMG-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Dalbergia baroni", "total_molweight": "314.292", "clogp": "2.1641", "clogs": "-3.019", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "85.22" }, { "name": "Obliquetol", "pubchem_id": "12313646", "cdb_id": "CDB0569", "molecular_formula": "C14H14O4", "smiles": "CC(C)(C=C)C1=C2C(=CC(=C1O)O)C=CC(=O)O2", "inchi_key": "GMPOVXJFTJIVCI-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ptaeroxylon obliquum", "total_molweight": "246.261", "clogp": "2.6568", "clogs": "-3.147", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "66.76" }, { "name": "Obliquetin", "pubchem_id": "12313645", "cdb_id": "CDB0570", "molecular_formula": "C15H16O4", "smiles": "CC(C)(C=C)C1=C2C(=CC(=C1O)OC)C=CC(=O)O2", "inchi_key": "QTONOXMAHAVZIY-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ptaeroxylon obliquum", "total_molweight": "260.288", "clogp": "2.9325", "clogs": "-3.461", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Cedrelopsin", "pubchem_id": "12302592", "cdb_id": "CDB0571", "molecular_formula": "C15H16O4", "smiles": "CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C", "inchi_key": "IIEIJMSDKBAFFP-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Cedrelopsis grevei", "total_molweight": "260.288", "clogp": "3.1042", "clogs": "-3.031", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Nieshoutin", "pubchem_id": "12308822", "cdb_id": "CDB0572", "molecular_formula": "C15H16O4", "smiles": "CC1C(C2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)(C)C", "inchi_key": "URXLWURDLTXTCV-MRVPVSSYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Ptaeroxylon obliquum", "total_molweight": "260.288", "clogp": "2.4289", "clogs": "-3.79", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Heratomol", "pubchem_id": "10465441", "cdb_id": "CDB0573", "molecular_formula": "C11H6O4", "smiles": "C1=CC(=O)OC2=C3C=COC3=C(C=C21)O", "inchi_key": "ZKCVFMVZXPEHMD-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Heracleum thomsoni", "total_molweight": "202.165", "clogp": "1.6033", "clogs": "-3.233", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "59.67" }, { "name": "Sphondin", "pubchem_id": "108104", "cdb_id": "CDB0574", "molecular_formula": "C12H8O4", "smiles": "COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2", "inchi_key": "DLCJNIBLOSKIQW-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Heracleum sphondylium", "total_molweight": "216.192", "clogp": "1.879", "clogs": "-3.547", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "48.67" }, { "name": "Heratomin", "pubchem_id": "181312", "cdb_id": "CDB0575", "molecular_formula": "C16H14O4", "smiles": "CC(=CCOC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2)C", "inchi_key": "DSDJMMMGDPDPIX-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Heracleum thomsoni", "total_molweight": "270.283", "clogp": "3.5483", "clogs": "-4.283", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Toddanin", "pubchem_id": "275740590", "cdb_id": "CDB0576", "molecular_formula": "C15H16O5", "smiles": "CC1(C(CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)O)C", "inchi_key": "JDCPKIGGMYRBEY-LLVKDONJSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "276.287", "clogp": "1.7658", "clogs": "-3.113", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "Norbraylin", "pubchem_id": "10105863", "cdb_id": "CDB0577", "molecular_formula": "C14H12O4", "smiles": "CC1(C=CC2=C3C(=CC(=C2O1)O)C=CC(=O)O3)C", "inchi_key": "OYPWMLRFDXSKJG-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Toddalia aculeata", "total_molweight": "244.245", "clogp": "2.1784", "clogs": "-3.333", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Braylin", "pubchem_id": "618370", "cdb_id": "CDB0578", "molecular_formula": "C15H14O4", "smiles": "CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C", "inchi_key": "UOFNVZWWIXXTMZ-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Flindersia brayleana", "total_molweight": "258.272", "clogp": "2.4541", "clogs": "-3.647", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Lamellarin F", "pubchem_id": "10076100", "cdb_id": "CDB0579", "molecular_formula": "C30H27NO9", "smiles": "COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)OC", "inchi_key": "GSLSPEZTQVEGOE-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Didemnum chartaceum", "total_molweight": "545.542", "clogp": "5.138", "clogs": "-6.213", "h_acceptors": "10", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "117.84" }, { "name": "Lamellarin E", "pubchem_id": "5491996", "cdb_id": "CDB0580", "molecular_formula": "C29H25NO9", "smiles": "COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)O", "inchi_key": "JAYUXAMNSNMXCO-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Didemnum chartaceum", "total_molweight": "531.516", "clogp": "4.8623", "clogs": "-5.899", "h_acceptors": "10", "h_donors": "3", "rotatable_bonds": "5", "polar_surface_area": "128.84" }, { "name": "Lamellarin C", "pubchem_id": "5353706", "cdb_id": "CDB0581", "molecular_formula": "C30H27NO9", "smiles": "COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)OC)OC)OC)O", "inchi_key": "ZCBPXPBGAXIGDM-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Lamellaria sp.", "total_molweight": "545.542", "clogp": "5.138", "clogs": "-6.213", "h_acceptors": "10", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "117.84" }, { "name": "Lamellarin H", "pubchem_id": "460908", "cdb_id": "CDB0582", "molecular_formula": "C25H17NO8", "smiles": "C1=CC(=C(C=C1C2=C3C4=CC(=C(C=C4C=CN3C5C2C6=CC(=C(C=C6OC5=O)O)O)O)O)O)O", "inchi_key": "KIRMMCLRVYLQSV-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Didemnum chartaceum", "total_molweight": "459.409", "clogp": "2.6264", "clogs": "-3.377", "h_acceptors": "9", "h_donors": "6", "rotatable_bonds": "1", "polar_surface_area": "150.92" }, { "name": "Lamellarin D", "pubchem_id": "9892144", "cdb_id": "CDB0583", "molecular_formula": "C28H21NO8", "smiles": "COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)O", "inchi_key": "ATHLLZUXVPNPAW-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Lamellaria sp.", "total_molweight": "499.474", "clogp": "4.3105", "clogs": "-8.199", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "119.09" }, { "name": "Lamellarin B", "pubchem_id": "10076040", "cdb_id": "CDB0584", "molecular_formula": "C30H25NO9", "smiles": "COC1=C(C=CC(=C1)C2=C3C4=CC(=C(C(=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)OC)OC)OC)O", "inchi_key": "PWRVNSDJDNLXEO-UHFFFAOYSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Lamellaria sp.", "total_molweight": "543.527", "clogp": "4.5162", "clogs": "-8.531", "h_acceptors": "10", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "117.32" }, { "name": "Lamellarin A", "pubchem_id": "100967178", "cdb_id": "CDB0585", "molecular_formula": "C29H25NO10", "smiles": "COC1=CC2=C(C[C@H](O)N3C4=C(C5=CC(OC)=C(O)C=C5OC4=O)C(C4=CC(O)=C(O)C=C4)=C23)C(OC)=C1OC", "inchi_key": "HMPXMTZZLLBPOA-QFIPXVFZSA-N", "chemical_class": "6,7-Dioxygenated Coumarins", "natural_source": "Lamellaria sp.", "total_molweight": "547.515", "clogp": "4.1161", "clogs": "-6.7", "h_acceptors": "11", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "149.07" }, { "name": "Daphnetin", "pubchem_id": "5280569", "cdb_id": "CDB0586", "molecular_formula": "C9H6O4", "smiles": "C1=CC(=C(C2=C1C=CC(=O)O2)O)O", "inchi_key": "ATEFPOUAMCWAQS-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Euphorbia lathyris", "total_molweight": "178.143", "clogp": "0.806", "clogs": "-1.778", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "66.76" }, { "name": "Hydrangetin", "pubchem_id": "5316302", "cdb_id": "CDB0587", "molecular_formula": "C10H8O4", "smiles": "COC1=C(C=CC2=C1OC(=O)C=C2)O", "inchi_key": "HAQWEMHXSIRYBE-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Hydrangea macrophylla", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Ferujol", "pubchem_id": "6435569", "cdb_id": "CDB0588", "molecular_formula": "C19H24O4", "smiles": "CC(C)CCCC(=CCOC1=C(C=CC2=C1OC(=O)C=C2)O)C", "inchi_key": "ATKUFZHTQAERBN-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Ferula jaeschkeana", "total_molweight": "316.396", "clogp": "4.7869", "clogs": "-4.068", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "55.76" }, { "name": "Villosin", "pubchem_id": "16733738", "cdb_id": "CDB0589", "molecular_formula": "C20H28O2", "smiles": "CC1(CCCC2(C1CCC(=C)C2C=CC3=CCOC3=O)C)C", "inchi_key": "HVTQZHAAIRBKHO-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Haplophyllum villosum", "total_molweight": "300.44", "clogp": "4.2501", "clogs": "-4.03", "h_acceptors": "2", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "26.3" }, { "name": "Lacinartin", "pubchem_id": "5324625", "cdb_id": "CDB0590", "molecular_formula": "C15H16O4", "smiles": "CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C", "inchi_key": "KBHJUIRMCYXTBK-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Artemisia apiacea", "total_molweight": "260.288", "clogp": "3.0267", "clogs": "-3.142", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "44.76" }, { "name": "Armin", "pubchem_id": "123461933", "cdb_id": "CDB0591", "molecular_formula": "C14H16O5", "smiles": "C[C@H](CO)CCOC1=C(O)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "DTFGMAKGRFQUFL-VIFPVBQESA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Artemisia armeniaca", "total_molweight": "264.276", "clogp": "1.6884", "clogs": "-2.585", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "75.99" }, { "name": "Collinin", "pubchem_id": "5316012", "cdb_id": "CDB0592", "molecular_formula": "C20H24O4", "smiles": "CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C", "inchi_key": "MJWGWXGEAHRWOV-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Flindersia collina, Zanthoxylum schinifolium", "total_molweight": "328.407", "clogp": "5.1985", "clogs": "-4.118", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "44.76" }, { "name": "Schininallylol", "pubchem_id": "5321166", "cdb_id": "CDB0593", "molecular_formula": "C20H24O5", "smiles": "C=C(C)[C@@H](O)CCC(C)=CCOC1=C(OC)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "HJXUJCUQJRJQMD-INIZCTEOSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Zanthoxylum schinifolium", "total_molweight": "344.406", "clogp": "4.2434", "clogs": "-3.886", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "8", "polar_surface_area": "64.99" }, { "name": "Schinilenol", "pubchem_id": "5321165", "cdb_id": "CDB0594", "molecular_formula": "C20H24O5", "smiles": "CC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)CC=CC(C)(C)O", "inchi_key": "HAXANHARRBCLKV-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Zanthoxylum schinifolium", "total_molweight": "344.406", "clogp": "3.9509", "clogs": "-3.704", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "64.99" }, { "name": "Epoxycollinin", "pubchem_id": "5317135", "cdb_id": "CDB0595", "molecular_formula": "C20H24O5", "smiles": "COC1=C(OCC=C(C)CC[C@@H]2OC2(C)C)C=CC2=C1OC(=O)C=C2", "inchi_key": "KZSNOTJYLLULDB-INIZCTEOSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Zanthoxylum schinifolium", "total_molweight": "344.406", "clogp": "3.7677", "clogs": "-4.014", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "57.29" }, { "name": "Schinindiol", "pubchem_id": "5321167", "cdb_id": "CDB0596", "molecular_formula": "C20H26O6", "smiles": "COC1=C(OCC=C(C)CC[C@H](O)C(C)(C)O)C=CC2=C1OC(=O)C=C2", "inchi_key": "AGIAPQOXXWKVOJ-INIZCTEOSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Zanthoxylum schinifolium", "total_molweight": "362.42", "clogp": "3.1813", "clogs": "-3.533", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "85.22" }, { "name": "Clauslactone-L", "pubchem_id": "10689733", "cdb_id": "CDB0597", "molecular_formula": "C20H22O6", "smiles": "CC1CC(OC1=O)CC(=CCOC2=C(C3=C(C=C2)C=CC(=O)O3)OC)C", "inchi_key": "FBTBKSRGEOAAEU-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "358.389", "clogp": "3.0777", "clogs": "-3.939", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "71.06" }, { "name": "Clauslactone-K", "pubchem_id": "10689615", "cdb_id": "CDB0598", "molecular_formula": "C20H20O6", "smiles": "COC1=C(OCC=C(C)C[C@H]2C=C(C)C(=O)O2)C=CC2=C1OC(=O)C=C2", "inchi_key": "QUKDLMFYXITHBM-HNNXBMFYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena excavata", "total_molweight": "356.373", "clogp": "2.9732", "clogs": "-3.675", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "71.06" }, { "name": "Daphneticin", "pubchem_id": "158341", "cdb_id": "CDB0599", "molecular_formula": "C20H18O8", "smiles": "COC1=CC(=CC(=C1O)OC)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO", "inchi_key": "QLFQDIADUIVNRF-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Daphne tangutica", "total_molweight": "386.355", "clogp": "1.9047", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "103.68" }, { "name": "Daphnin", "pubchem_id": "439499", "cdb_id": "CDB0600", "molecular_formula": "C15H16O9", "smiles": "C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "HOIXTKAYCMNVMY-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Daphne odora", "total_molweight": "340.283", "clogp": "-1.1833", "clogs": "-1.664", "h_acceptors": "9", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "145.91" }, { "name": "Daphneside", "pubchem_id": "15101829", "cdb_id": "CDB0601", "molecular_formula": "C21H26O14", "smiles": "C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "AWXQCKPVCRTEHJ-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Daphne arisanensis", "total_molweight": "502.423", "clogp": "-3.1726", "clogs": "-1.55", "h_acceptors": "14", "h_donors": "8", "rotatable_bonds": "6", "polar_surface_area": "225.06" }, { "name": "Celerin", "pubchem_id": "156431", "cdb_id": "CDB0602", "molecular_formula": "C15H16O4", "smiles": "CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC", "inchi_key": "KATNIMBVOAPAGX-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Apium graveolens", "total_molweight": "260.288", "clogp": "2.9325", "clogs": "-3.461", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Stenocarpin", "pubchem_id": "101967104", "cdb_id": "CDB0603", "molecular_formula": "C12H10O6", "smiles": "COC1=C2C(=CC(=C1O)C(=O)OC)C=CC(=O)O2", "inchi_key": "ZHVQMCUOORXZKC-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Peucedanum stenocarpum", "total_molweight": "250.205", "clogp": "0.9947", "clogs": "-2.233", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" }, { "name": "Apigravin", "pubchem_id": "85982833", "cdb_id": "CDB0604", "molecular_formula": "C15H16O4", "smiles": "CC(=CCC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O)C", "inchi_key": "NYTURSQQJRVHPG-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Apium graveolens", "total_molweight": "260.288", "clogp": "3.1042", "clogs": "-3.031", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Apiumetin", "pubchem_id": "14033997", "cdb_id": "CDB0605", "molecular_formula": "C20H22O9", "smiles": "CC(=C)C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "VPAPSBNFWBXZLU-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Apium graveolens, Apium leptophyllum", "total_molweight": "406.386", "clogp": "0.5882", "clogs": "-3.038", "h_acceptors": "9", "h_donors": "4", "rotatable_bonds": "4", "polar_surface_area": "134.91" }, { "name": "Qianhucoumarin G", "pubchem_id": "102004675", "cdb_id": "CDB0606", "molecular_formula": "C14H14O5", "smiles": "CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O", "inchi_key": "FVFQELHSZVFPDZ-SECBINFHSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "262.26", "clogp": "1.5154", "clogs": "-2.799", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Rutaretin", "pubchem_id": "44146779", "cdb_id": "CDB0607", "molecular_formula": "C14H14O5", "smiles": "CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O", "inchi_key": "FVFQELHSZVFPDZ-SECBINFHSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Ruta graveolens", "total_molweight": "262.26", "clogp": "1.5154", "clogs": "-2.799", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Rutarin (Campesenin)", "pubchem_id": "442149", "cdb_id": "CDB0608", "molecular_formula": "C20H24O10", "smiles": "CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O", "inchi_key": "JWWFVRMFYKPZNE-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Ruta graveolens, Seseli campestre", "total_molweight": "424.401", "clogp": "-0.4739", "clogs": "-2.685", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Isorutarin", "pubchem_id": "185756", "cdb_id": "CDB0609", "molecular_formula": "C20H24O10", "smiles": "CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O", "inchi_key": "QZUDEXAHKXCIDG-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Ruta graveolens, Apium leptophyllum", "total_molweight": "424.401", "clogp": "-0.3217", "clogs": "-2.499", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Apiumoside", "pubchem_id": "131752524", "cdb_id": "CDB0610", "molecular_formula": "C29H30O12", "smiles": "CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O", "inchi_key": "PUPQENMYBCRTJC-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Apium graveo/ens", "total_molweight": "570.545", "clogp": "1.5902", "clogs": "-4.153", "h_acceptors": "12", "h_donors": "5", "rotatable_bonds": "8", "polar_surface_area": "181.44" }, { "name": "Xanthotoxol", "pubchem_id": "65090", "cdb_id": "CDB0611", "molecular_formula": "C11H6O4", "smiles": "C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O", "inchi_key": "JWVYQQGERKEAHW-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Angelica archangelica", "total_molweight": "202.165", "clogp": "1.6033", "clogs": "-3.233", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "59.67" }, { "name": "Xanthotoxin", "pubchem_id": "4114", "cdb_id": "CDB0612", "molecular_formula": "C12H8O4", "smiles": "COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2", "inchi_key": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Xanthoxylum senegalense, Ammi majus", "total_molweight": "216.192", "clogp": "1.879", "clogs": "-3.547", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "48.67" }, { "name": "Imperatorin", "pubchem_id": "10212", "cdb_id": "CDB0613", "molecular_formula": "C16H14O4", "smiles": "CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C", "inchi_key": "OLOOJGVNMBJLLR-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Imperatoria ostruthium, Aegle marmelos, Ammi majus, Aegle marmelos", "total_molweight": "270.283", "clogp": "3.5483", "clogs": "-4.283", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Isogosferol", "pubchem_id": "148619", "cdb_id": "CDB0614", "molecular_formula": "C16H14O5", "smiles": "C=C(C)[C@@H](O)COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "RTUPRHIHXSAWDP-LBPRGKRZSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Prangos lophoptera, Heracleum granatense", "total_molweight": "286.282", "clogp": "2.5932", "clogs": "-4.051", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "68.9" }, { "name": "Prangenin", "pubchem_id": "182251", "cdb_id": "CDB0615", "molecular_formula": "C16H14O5", "smiles": "CC1(C)O[C@H]1COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "CTJZWFCPUDPLME-NSHDSACASA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Prangos pabularia, Phebalium drummondii", "total_molweight": "286.282", "clogp": "2.1175", "clogs": "-4.179", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.2" }, { "name": "( + )-Heraclenol", "pubchem_id": "40429858", "cdb_id": "CDB0616", "molecular_formula": "C16H16O6", "smiles": "CC(C)(O)[C@@H](O)COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "FOINLJRVEBYARJ-NSHDSACASA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Heracleum candicans", "total_molweight": "304.297", "clogp": "1.5311", "clogs": "-3.698", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "89.13" }, { "name": "Rivulobirin C", "pubchem_id": "10745970", "cdb_id": "CDB0617", "molecular_formula": "C32H30O11", "smiles": "CC1(C(OC2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC(C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C", "inchi_key": "RQSPCDMBNUXDLD-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "590.579", "clogp": "4.7239", "clogs": "-7.347", "h_acceptors": "11", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "139.19" }, { "name": "Rivulobirin D", "pubchem_id": "10769724", "cdb_id": "CDB0618", "molecular_formula": "C32H30O11", "smiles": "CC1(C(OC2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC(C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C", "inchi_key": "RQSPCDMBNUXDLD-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "590.579", "clogp": "4.7239", "clogs": "-7.347", "h_acceptors": "11", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "139.19" }, { "name": "Rivulotririn C", "pubchem_id": "100946003", "cdb_id": "CDB0619", "molecular_formula": "C48H44O16", "smiles": "CC1(C(OC2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC5C(OC6(O5)C=CC7=C(O6)C(=C8C(=C7)C=CO8)OCC(C(C)(C)O)O)(C)C)COC9=C1C(=CC2=C9OC=C2)C=CC(=O)O1)C", "inchi_key": "ZDTBWUZSYLVEKG-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "876.861", "clogp": "7.9167", "clogs": "-10.996", "h_acceptors": "16", "h_donors": "2", "rotatable_bonds": "10", "polar_surface_area": "189.25" }, { "name": "Tomasin", "pubchem_id": "24039335", "cdb_id": "CDB0620", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC(C)(C)[C@@H](O)COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "QPQHCRKTYXPSQG-HNNXBMFYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Xanthogalum purpurascens", "total_molweight": "386.399", "clogp": "3.2787", "clogs": "-4.544", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "95.2" }, { "name": "Lansiumarin-C", "pubchem_id": "10498320", "cdb_id": "CDB0621", "molecular_formula": "C21H22O5", "smiles": "C=C(C)[C@@H](O)CCC(C)=CCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "DBHLROWQWPSCQG-KRWDZBQOSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena lansium", "total_molweight": "354.401", "clogp": "4.765", "clogs": "-5.027", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "68.9" }, { "name": "Lansiumarin-A", "pubchem_id": "11792299", "cdb_id": "CDB0622", "molecular_formula": "C21H20O5", "smiles": "CC(=C)C(=O)CCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C", "inchi_key": "XWVDCVZOOVTJKF-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena lansium", "total_molweight": "352.385", "clogp": "4.7338", "clogs": "-5.078", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "65.74" }, { "name": "Lansiumarin-B", "pubchem_id": "10499386", "cdb_id": "CDB0623", "molecular_formula": "C21H22O6", "smiles": "CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)CC=CC(C)(C)OO", "inchi_key": "NNZMYFZCHMIZMN-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena lansium", "total_molweight": "370.4", "clogp": "4.6746", "clogs": "-5.17", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "78.13" }, { "name": "Indicolactone (Wampetin)", "pubchem_id": "5375648", "cdb_id": "CDB0624", "molecular_formula": "C21H18O6", "smiles": "CC(=CCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2)C[C@H]1C=C(C)C(=O)O1", "inchi_key": "XVVBVBKVMMNZHB-INIZCTEOSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Clausena lansium", "total_molweight": "366.368", "clogp": "3.4948", "clogs": "-4.816", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "74.97" }, { "name": "Iliensin", "pubchem_id": "349112833", "cdb_id": "CDB0625", "molecular_formula": "C21H22O4", "smiles": "CC1=C(CC(CC1)(C)C)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3", "inchi_key": "XCSZAOTVVIRTGB-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Seseli iliense", "total_molweight": "338.402", "clogp": "4.5659", "clogs": "-5.37", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Seseloside", "pubchem_id": "157904", "cdb_id": "CDB0626", "molecular_formula": "C20H24O10", "smiles": "CC1(C(CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O)C", "inchi_key": "DJNJDDXGDIUVGC-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Seseli peucedanoides", "total_molweight": "424.401", "clogp": "-0.347", "clogs": "-2.499", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "155.14" }, { "name": "Demethylluvangetin", "pubchem_id": "85917591", "cdb_id": "CDB0627", "molecular_formula": "C14H12O4", "smiles": "CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)C", "inchi_key": "IJOQSHYTDUMDRC-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Chloroxylon swietenia", "total_molweight": "244.245", "clogp": "2.1784", "clogs": "-3.333", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "55.76" }, { "name": "Luvangetin", "pubchem_id": "343582", "cdb_id": "CDB0628", "molecular_formula": "C15H14O4", "smiles": "CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C", "inchi_key": "XYPWCJWXFYYGPA-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Luvanga scandens", "total_molweight": "258.272", "clogp": "2.4541", "clogs": "-3.647", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Neofolin", "pubchem_id": "44260104", "cdb_id": "CDB0629", "molecular_formula": "C20H14O7", "smiles": "COC1=CC2=C(C=C1C3=CC4=C(C(=C5C(=C4)C=CO5)OC)OC3=O)OCO2", "inchi_key": "SUNDAONUHLDQBY-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Neorautenia jicifolia", "total_molweight": "366.324", "clogp": "3.1756", "clogs": "-5.233", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "76.36" }, { "name": "Benahorin", "pubchem_id": "182169", "cdb_id": "CDB0630", "molecular_formula": "C17H16O4", "smiles": "CC(C)(C=C)C1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC", "inchi_key": "IFAIUWDLBBYPMZ-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Ruta pinnata", "total_molweight": "284.31", "clogp": "3.7298", "clogs": "-4.916", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "48.67" }, { "name": "Alloimperatorin", "pubchem_id": "69502", "cdb_id": "CDB0631", "molecular_formula": "C16H14O4", "smiles": "CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C", "inchi_key": "KDXVVZMYSLWJMA-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Aegle marmelos, Prangos ornata", "total_molweight": "270.283", "clogp": "3.6258", "clogs": "-4.172", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "59.67" }, { "name": "Thamontanin", "pubchem_id": "71438820", "cdb_id": "CDB0632", "molecular_formula": "C17H18O7", "smiles": "CC(C)(C(C(C1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)O)O)O", "inchi_key": "KKURXOIGLKTDKW-UHFFFAOYSA-N", "chemical_class": "7,8-Dioxygenated Coumarins", "natural_source": "Thamnosma montana", "total_molweight": "334.323", "clogp": "0.8142", "clogs": "-3.353", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "109.36" }, { "name": "Halkendin", "pubchem_id": "609108", "cdb_id": "CDB0633", "molecular_formula": "C13H10O5", "smiles": "COC1=C(C(=O)OC2=C1C=C3C=COC3=C2)OC", "inchi_key": "NYELECLICIMRBA-UHFFFAOYSA-N", "chemical_class": "3,4,7-Trioxygenated Coumarins", "natural_source": "Halfordia kendack", "total_molweight": "246.217", "clogp": "1.9228", "clogs": "-3.249", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "57.9" }, { "name": "Sagecoumarin", "pubchem_id": "15491283", "cdb_id": "CDB0634", "molecular_formula": "C27H20O12", "smiles": "O=C(C=CC1=CC(O)=C(OC2=CC3=C(C=C(O)C(O)=C3)OC2=O)C=C1)O[C@@H](CC1=CC(O)=C(O)C=C1)C(=O)O", "inchi_key": "FGLLLJUSIHHQKZ-QHCPKHFHSA-N", "chemical_class": "3,6,7-Trioxygenated Coumarins", "natural_source": "Salvia officinalis", "total_molweight": "536.444", "clogp": "2.3879", "clogs": "-4.077", "h_acceptors": "12", "h_donors": "6", "rotatable_bonds": "9", "polar_surface_area": "200.28" }, { "name": "Schinicoumarin", "pubchem_id": "5321163", "cdb_id": "CDB0635", "molecular_formula": "C12H12O5", "smiles": "COC1=C(C2=C(C=C1)C=C(C(=O)O2)OC)OC", "inchi_key": "JPCDNRZQWAURND-UHFFFAOYSA-N", "chemical_class": "3,7,8-Trioxygenated Coumarins", "natural_source": "Zanthoxylum schinifolium", "total_molweight": "236.222", "clogp": "1.2855", "clogs": "-2.465", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "53.99" }, { "name": "Derrusnin", "pubchem_id": "1715307", "cdb_id": "CDB0636", "molecular_formula": "C19H16O7", "smiles": "COC1=CC2=C(C(=C1)OC)C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)OC", "inchi_key": "PZYZNVLXKYMURF-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Derris robusta", "total_molweight": "356.329", "clogp": "2.7697", "clogs": "-3.735", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "72.45" }, { "name": "Aureol", "pubchem_id": "5491648", "cdb_id": "CDB0637", "molecular_formula": "C15H8O6", "smiles": "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=CC(=C43)O)O", "inchi_key": "WIRRQLQRDSREEG-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Phaseolus aureus", "total_molweight": "284.223", "clogp": "2.495", "clogs": "-4.049", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "0", "polar_surface_area": "100.13" }, { "name": "Norwedelolactone", "pubchem_id": "5489605", "cdb_id": "CDB0638", "molecular_formula": "C15H8O7", "smiles": "C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O", "inchi_key": "LUTYTNLPIUCKBJ-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Eclipta alba", "total_molweight": "300.222", "clogp": "2.1493", "clogs": "-3.753", "h_acceptors": "7", "h_donors": "4", "rotatable_bonds": "0", "polar_surface_area": "120.36" }, { "name": "Glycyrol", "pubchem_id": "5320083", "cdb_id": "CDB0639", "molecular_formula": "C21H18O6", "smiles": "CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C", "inchi_key": "LWESBHWAOZORCQ-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Glycyrrhiza uralensis", "total_molweight": "366.368", "clogp": "4.7932", "clogs": "-5.302", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "89.13" }, { "name": "Isoglycyrol", "pubchem_id": "124050", "cdb_id": "CDB0640", "molecular_formula": "C21H18O6", "smiles": "CC1(CCC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C", "inchi_key": "CFWLRXJPRRCJTI-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Glycyrrhiza sp., Glycyrrhiza uralensis", "total_molweight": "366.368", "clogp": "4.3069", "clogs": "-5.783", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "78.13" }, { "name": "Gancaonin F", "pubchem_id": "5317482", "cdb_id": "CDB0641", "molecular_formula": "C21H16O6", "smiles": "CC1(C=CC2=C(O1)C=C3C(=C2OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)C", "inchi_key": "YURHIASRSSMERJ-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Glycyrrhiza sp.", "total_molweight": "364.352", "clogp": "4.1431", "clogs": "-5.918", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "78.13" }, { "name": "Robustic Acid", "pubchem_id": "54677407", "cdb_id": "CDB0642", "molecular_formula": "C22H20O6", "smiles": "CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C", "inchi_key": "MBZKDBQDALOSRP-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Derris robusta", "total_molweight": "380.395", "clogp": "3.2571", "clogs": "-4.155", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "74.22" }, { "name": "Robustin", "pubchem_id": "54708253", "cdb_id": "CDB0643", "molecular_formula": "C22H18O7", "smiles": "CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)C", "inchi_key": "LCSCNPZJBMHOJH-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Derris robusta", "total_molweight": "394.378", "clogp": "3.4385", "clogs": "-4.848", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "83.45" }, { "name": "Scandenin", "pubchem_id": "54676535", "cdb_id": "CDB0644", "molecular_formula": "C26H26O6", "smiles": "CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C", "inchi_key": "AAKJUGSASOCUFQ-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Derris scandens", "total_molweight": "434.486", "clogp": "5.0039", "clogs": "-4.78", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "85.22" }, { "name": "Lonchocarpic Acid", "pubchem_id": "54683839", "cdb_id": "CDB0645", "molecular_formula": "C26H26O6", "smiles": "CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)O)O)C", "inchi_key": "QKTFIWUHGFCLHF-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Lonchocarpus sp.", "total_molweight": "434.486", "clogp": "5.0039", "clogs": "-4.78", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "85.22" }, { "name": "Lonchocarpenin", "pubchem_id": "54699185", "cdb_id": "CDB0646", "molecular_formula": "C27H28O6", "smiles": "CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)O)C", "inchi_key": "CCYKXDPVYWRNMH-UHFFFAOYSA-N", "chemical_class": "4,5,7-Trioxygenated Coumarins", "natural_source": "Derris scandens", "total_molweight": "448.513", "clogp": "5.2796", "clogs": "-5.094", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "74.22" }, { "name": "Lucernol", "pubchem_id": "5748586", "cdb_id": "CDB0647", "molecular_formula": "C15H8O6", "smiles": "C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=C(C=C43)O)O", "inchi_key": "CJPXZAMCIOOMNF-UHFFFAOYSA-N", "chemical_class": "4,6,7-Trioxygenated Coumarins", "natural_source": "Medicago sativa", "total_molweight": "284.223", "clogp": "2.495", "clogs": "-4.049", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "0", "polar_surface_area": "100.13" }, { "name": "Melimessanol A", "pubchem_id": "5319352", "cdb_id": "CDB0648", "molecular_formula": "C16H10O6", "smiles": "COC1=C(C=C2C(=C1)OC(=O)C3=C2OC4=C3C=CC(=C4)O)O", "inchi_key": "DZTCHOVSMSHCHK-UHFFFAOYSA-N", "chemical_class": "4,6,7-Trioxygenated Coumarins", "natural_source": "Melilotus messanensis", "total_molweight": "298.249", "clogp": "2.7707", "clogs": "-4.363", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "89.13" }, { "name": "Tephrosol", "pubchem_id": "14704585", "cdb_id": "CDB0649", "molecular_formula": "C17H10O7", "smiles": "COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2)O", "inchi_key": "BNMBLJAZXHNNMI-UHFFFAOYSA-N", "chemical_class": "4,6,7-Trioxygenated Coumarins", "natural_source": "Tephrosia villosa", "total_molweight": "326.259", "clogp": "3.2278", "clogs": "-5.37", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "87.36" }, { "name": "Sativol", "pubchem_id": "3084009", "cdb_id": "CDB0650", "molecular_formula": "C16H10O6", "smiles": "COC1=C(C2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O", "inchi_key": "YLRNDYZYIUVEDH-UHFFFAOYSA-N", "chemical_class": "4,7,8-Trioxygenated Coumarins", "natural_source": "Medicago sativa", "total_molweight": "298.249", "clogp": "2.7707", "clogs": "-4.363", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "89.13" }, { "name": "Puerarostan", "pubchem_id": "14188404", "cdb_id": "CDB0651", "molecular_formula": "C21H18O6", "smiles": "CC(=CCC1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4OC)O)C", "inchi_key": "HTBLUBGREJMDMP-UHFFFAOYSA-N", "chemical_class": "4,7,8-Trioxygenated Coumarins", "natural_source": "Pueraria tuberosa", "total_molweight": "366.368", "clogp": "4.7932", "clogs": "-5.302", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "89.13" }, { "name": "Sophoracoumestan B", "pubchem_id": "11131193", "cdb_id": "CDB0652", "molecular_formula": "C17H10O7", "smiles": "COC1=C(C=CC2=C1OC(=O)C3=C2OC4=CC5=C(C=C43)OCO5)O", "inchi_key": "WFBFYJLFWIJBFD-UHFFFAOYSA-N", "chemical_class": "4,7,8-Trioxygenated Coumarins", "natural_source": "Sophora franchetiana", "total_molweight": "326.259", "clogp": "3.2278", "clogs": "-5.37", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "87.36" }, { "name": "Isofraxetin", "pubchem_id": "10104491", "cdb_id": "CDB0653", "molecular_formula": "C10H8O5", "smiles": "COC1=C(C(=C2C=CC(=O)OC2=C1)O)O", "inchi_key": "ICFLIFNKWPXOAM-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Fraxinus potamophila", "total_molweight": "208.169", "clogp": "0.736", "clogs": "-1.796", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Fraxinol", "pubchem_id": "3047739", "cdb_id": "CDB0654", "molecular_formula": "C11H10O5", "smiles": "COC1=C(C(=C2C=CC(=O)OC2=C1)OC)O", "inchi_key": "PBPNOAHYDPHKFH-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Fraxinus excelsior", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Umckalin", "pubchem_id": "5316862", "cdb_id": "CDB0655", "molecular_formula": "C11H10O5", "smiles": "COC1=C(C(=CC2=C1C=CC(=O)O2)O)OC", "inchi_key": "DVBPETFXQYSHLJ-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Pelargonium reniforme", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Mandshurin", "pubchem_id": "11740722", "cdb_id": "CDB0656", "molecular_formula": "C17H20O10", "smiles": "COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "VVZGWJFMILUWOO-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Fraxinus mandshurica var. japonica", "total_molweight": "384.336", "clogp": "-0.9776", "clogs": "-1.996", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "144.14" }, { "name": "Sabandinone", "pubchem_id": "3084572", "cdb_id": "CDB0657", "molecular_formula": "C15H14O6", "smiles": "CC(C)C(=O)COC1=C2C=CC(=O)OC2=C3C(=C1)OCO3", "inchi_key": "YVJYYBSLUKPNBK-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Ruta pinnata", "total_molweight": "290.27", "clogp": "2.0192", "clogs": "-3.751", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "71.06" }, { "name": "Sabandinol", "pubchem_id": "179597", "cdb_id": "CDB0658", "molecular_formula": "C15H16O7", "smiles": "CC(C)(O)[C@@H](O)COC1=C2C=CC(=O)OC2=CC2=C1OCO2", "inchi_key": "RDPGEFVUMRTSBB-NSHDSACASA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Ruta pinnata, Pterocaulon balansae", "total_molweight": "308.285", "clogp": "1.1909", "clogs": "-3.25", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "94.45" }, { "name": "Aleuritin", "pubchem_id": "139031048", "cdb_id": "CDB0659", "molecular_formula": "C21H20O9", "smiles": "COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C=CC(=O)OC4=CC(=C3O2)OC)CO", "inchi_key": "ITFXDKZROOJSKV-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Aleurites fordii", "total_molweight": "416.381", "clogp": "1.8347", "clogs": "-3.275", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "112.91" }, { "name": "Tomenin", "pubchem_id": "5321970", "cdb_id": "CDB0660", "molecular_formula": "C17H20O10", "smiles": "COC1=C(C(=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O)OC", "inchi_key": "DHNNEMKGTXETQO-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Prunus tomentosa", "total_molweight": "384.336", "clogp": "-0.9776", "clogs": "-1.996", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "144.14" }, { "name": "Murragleinin", "pubchem_id": "101311688", "cdb_id": "CDB0661", "molecular_formula": "C17H22O7", "smiles": "COC1=C2C=CC(=O)OC2=C(C[C@H](O)C(C)(C)O)C(OC)=C1OC", "inchi_key": "HJRKWDUNTXYKKL-NSHDSACASA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Murraya gleinei", "total_molweight": "338.355", "clogp": "1.2927", "clogs": "-2.778", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "94.45" }, { "name": "Pimpinellin", "pubchem_id": "4825", "cdb_id": "CDB0662", "molecular_formula": "C13H10O5", "smiles": "COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC", "inchi_key": "BQPRWZCEKZLBHL-UHFFFAOYSA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Pimpinella saxifraga", "total_molweight": "246.217", "clogp": "1.809", "clogs": "-3.565", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "57.9" }, { "name": "Heraclesol", "pubchem_id": "15596587", "cdb_id": "CDB0663", "molecular_formula": "C17H18O7", "smiles": "COC1=C(OC[C@H](O)C(C)(C)O)C2=C(C=CO2)C2=C1C=CC(=O)O2", "inchi_key": "SYCQEMIWUFVJHN-NSHDSACASA-N", "chemical_class": "5,6,7-Trioxygenated Coumarins", "natural_source": "Heracleum leskovii", "total_molweight": "334.323", "clogp": "1.4611", "clogs": "-3.716", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "98.36" }, { "name": "Leptodactylone", "pubchem_id": "442134", "cdb_id": "CDB0664", "molecular_formula": "C11H10O5", "smiles": "COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC", "inchi_key": "TUFLVKBJDSZLAW-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Leptodactylon californicum", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Artanin", "pubchem_id": "14841901", "cdb_id": "CDB0665", "molecular_formula": "C16H18O5", "smiles": "CC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C", "inchi_key": "BSOMOYSKROCRIG-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Artemisia tanacetifolia", "total_molweight": "290.314", "clogp": "2.9567", "clogs": "-3.16", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "53.99" }, { "name": "Sabandinin", "pubchem_id": "44297422", "cdb_id": "CDB0666", "molecular_formula": "C11H8O5", "smiles": "COC1=C2C=CC(=O)OC2=C3C(=C1)OCO3", "inchi_key": "QRKSJJWXUFPDKG-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Ruta pinnata", "total_molweight": "220.18", "clogp": "1.5388", "clogs": "-3.099", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "53.99" }, { "name": "Exostemin", "pubchem_id": "10471697", "cdb_id": "CDB0667", "molecular_formula": "C18H16O6", "smiles": "COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3O)OC)OC", "inchi_key": "NBXASEHAOQMXCJ-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Exostemma caribaeum", "total_molweight": "328.319", "clogp": "2.4398", "clogs": "-3.333", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "74.22" }, { "name": "Isopimpinellin", "pubchem_id": "68079", "cdb_id": "CDB0668", "molecular_formula": "C13H10O5", "smiles": "COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC", "inchi_key": "DFMAXQKDIGCMTL-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Pimpinella saxifraga", "total_molweight": "246.217", "clogp": "1.809", "clogs": "-3.565", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "57.9" }, { "name": "Phellopterin", "pubchem_id": "98608", "cdb_id": "CDB0669", "molecular_formula": "C17H16O5", "smiles": "CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C", "inchi_key": "BMLZFLQMBMYVHG-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Phellopterus littoralis", "total_molweight": "300.309", "clogp": "3.4783", "clogs": "-4.301", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "57.9" }, { "name": "Heracol", "pubchem_id": "15596588", "cdb_id": "CDB0670", "molecular_formula": "C17H18O6", "smiles": "COC1=C2C=COC2=C(OC[C@H](O)C(C)C)C2=C1C=CC(=O)O2", "inchi_key": "XRBMPACVVNZLIO-LBPRGKRZSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Heracleum asperum", "total_molweight": "318.324", "clogp": "2.3206", "clogs": "-4.166", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "78.13" }, { "name": "Neobyakangelicol", "pubchem_id": "616064", "cdb_id": "CDB0671", "molecular_formula": "C17H16O6", "smiles": "C=C(C)[C@@H](O)COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2", "inchi_key": "UBAMGTKSOKGECF-LBPRGKRZSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica dahurica", "total_molweight": "316.308", "clogp": "2.5232", "clogs": "-4.069", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "78.13" }, { "name": "Byakangelicol", "pubchem_id": "3055167", "cdb_id": "CDB0672", "molecular_formula": "C17H16O6", "smiles": "COC1=C2C=COC2=C(OC[C@@H]2OC2(C)C)C2=C1C=CC(=O)O2", "inchi_key": "ORBITTMJKIGFNH-NSHDSACASA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica glabra", "total_molweight": "316.308", "clogp": "2.0475", "clogs": "-4.197", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "70.43" }, { "name": "Ferulin", "pubchem_id": "11896611", "cdb_id": "CDB0673", "molecular_formula": "C15H16O3", "smiles": "CC1C2C=C3C(=CC(=O)C3=C(CC2OC1=O)C)C", "inchi_key": "FRBORWNVTCITAQ-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Ferula alliaceae", "total_molweight": "244.289", "clogp": "1.8509", "clogs": "-2.387", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "43.37" }, { "name": "Isobyakangelicol", "pubchem_id": "5318521", "cdb_id": "CDB0674", "molecular_formula": "C17H16O6", "smiles": "CC(C)C(=O)COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2", "inchi_key": "GYJATVZZLSOXTA-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica dahurica", "total_molweight": "316.308", "clogp": "2.2894", "clogs": "-4.217", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "74.97" }, { "name": "Japoangelol A", "pubchem_id": "10393369", "cdb_id": "CDB0675", "molecular_formula": "C34H40O8", "smiles": "CCCCCCCC=CC(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O", "inchi_key": "DUYUEYQXMSACGP-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica japonica", "total_molweight": "576.684", "clogp": "6.8211", "clogs": "-10.906", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "16", "polar_surface_area": "107.59" }, { "name": "Japoangelol B", "pubchem_id": "10483256", "cdb_id": "CDB0676", "molecular_formula": "C34H40O8", "smiles": "CCCCCCCC=CC(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O", "inchi_key": "NSWJSXKALYPPSU-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica japonica", "total_molweight": "576.684", "clogp": "6.8211", "clogs": "-10.906", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "16", "polar_surface_area": "107.59" }, { "name": "Japoangelone", "pubchem_id": "100932293", "cdb_id": "CDB0677", "molecular_formula": "C18H16O8", "smiles": "COC1=C2C=COC2=C(OC[C@@H]2OC(=O)OC2(C)C)C2=C1C=CC(=O)O2", "inchi_key": "AUIKCQMXBIJVEL-NSHDSACASA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica japonica", "total_molweight": "360.317", "clogp": "1.923", "clogs": "-4.794", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "93.43" }, { "name": "Tederin", "pubchem_id": "181629", "cdb_id": "CDB0678", "molecular_formula": "C15H14O5", "smiles": "CC(C)OC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC", "inchi_key": "WDWMMTPOXUTHRI-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Ruta pinnata", "total_molweight": "274.271", "clogp": "2.5746", "clogs": "-4.243", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "57.9" }, { "name": "Cnidilin", "pubchem_id": "821449", "cdb_id": "CDB0679", "molecular_formula": "C17H16O5", "smiles": "CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC)C", "inchi_key": "NNDOCYLWULORAM-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Cnidium dubium", "total_molweight": "300.309", "clogp": "3.4783", "clogs": "-4.301", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "57.9" }, { "name": "Cnidicin", "pubchem_id": "10043694", "cdb_id": "CDB0680", "molecular_formula": "C21H22O5", "smiles": "CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)C", "inchi_key": "HJMDOAWWVCOEDW-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Cnidium dubium", "total_molweight": "354.401", "clogp": "5.1476", "clogs": "-5.037", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "57.9" }, { "name": "Apaensin", "pubchem_id": "56776189", "cdb_id": "CDB0681", "molecular_formula": "C17H16O6", "smiles": "C=C(C)[C@@H](O)COC1=C2C=COC2=C(OC)C2=C1C=CC(=O)O2", "inchi_key": "FEOYRZYUONWQSO-LBPRGKRZSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica apaensis", "total_molweight": "316.308", "clogp": "2.5232", "clogs": "-4.069", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "78.13" }, { "name": "Sen-Byakangelicol", "pubchem_id": "156995", "cdb_id": "CDB0682", "molecular_formula": "C21H22O7", "smiles": "CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)OCC5C(O5)(C)C)C", "inchi_key": "ZQVSNPBYAYVIGW-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Angelica dahurica", "total_molweight": "386.399", "clogp": "2.286", "clogs": "-4.829", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "82.96" }, { "name": "Racemosin (Ceylantin)", "pubchem_id": "155148", "cdb_id": "CDB0683", "molecular_formula": "C16H16O5", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)OC)OC(=O)C=C3)OC)C", "inchi_key": "QZUNAFWZEXJWGD-UHFFFAOYSA-N", "chemical_class": "5,7,8-Trioxygenated Coumarins", "natural_source": "Atalantia racemosa, Atalantia ceylanica", "total_molweight": "288.298", "clogp": "2.3841", "clogs": "-3.665", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "53.99" }, { "name": "Fraxetin", "pubchem_id": "5273569", "cdb_id": "CDB0684", "molecular_formula": "C10H8O5", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O", "inchi_key": "HAVWRBANWNTOJX-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Aesculus turbinata", "total_molweight": "208.169", "clogp": "0.736", "clogs": "-1.796", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "75.99" }, { "name": "Isofraxidin", "pubchem_id": "5318565", "cdb_id": "CDB0685", "molecular_formula": "C11H10O5", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O", "inchi_key": "HOEVRHHMDJKUMZ-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Fraxinus excelsior", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Fraxin", "pubchem_id": "5273568", "cdb_id": "CDB0686", "molecular_formula": "C16H18O10", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "CRSFLLTWRCYNNX-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Fraxinus excelsior, Aesculus pavia, Fraxinus angustifolia", "total_molweight": "370.309", "clogp": "-1.2533", "clogs": "-1.682", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Fraxidin", "pubchem_id": "3083616", "cdb_id": "CDB0687", "molecular_formula": "C11H10O5", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC", "inchi_key": "QNFBKOHHLAWWTC-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Fraxinus excelsior", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Capensin", "pubchem_id": "644959", "cdb_id": "CDB0688", "molecular_formula": "C15H16O5", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1O)OC)C", "inchi_key": "QJZRVRVZRIXGMR-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Phyllosma capensis", "total_molweight": "276.287", "clogp": "2.681", "clogs": "-2.846", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "64.99" }, { "name": "Puberulin", "pubchem_id": "3083399", "cdb_id": "CDB0689", "molecular_formula": "C27H29N3O3", "smiles": "CC(=O)N1C2C(CC3N2C(=O)C(NC3=O)CC4=CC=CC=C4)(C5=CC=CC=C51)C(C)(C)C=C", "inchi_key": "UHFSGFDEMVYYRX-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Pteronia ciliata, Agathosma puberula", "total_molweight": "443.545", "clogp": "3.7274", "clogs": "-4.802", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "69.72" }, { "name": "Farnochrol", "pubchem_id": "6440748", "cdb_id": "CDB0690", "molecular_formula": "C26H34O5", "smiles": "CC(=CCCC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)C)C", "inchi_key": "CYGFGZXXQOQUBI-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Artemisia vestita", "total_molweight": "426.551", "clogp": "7.3003", "clogs": "-5.112", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "11", "polar_surface_area": "53.99" }, { "name": "Epoxyfarnochrol", "pubchem_id": "6440800", "cdb_id": "CDB0691", "molecular_formula": "C26H34O6", "smiles": "COC1=C(OCC=C(C)CCC=C(C)CC[C@@H]2OC2(C)C)C(OC)=C2OC(=O)C=CC2=C1", "inchi_key": "SWLXITARPMBYFD-NRFANRHFSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Achillea ochroleuca", "total_molweight": "442.55", "clogp": "5.8695", "clogs": "-5.008", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "11", "polar_surface_area": "66.52" }, { "name": "Oxofarnochrol", "pubchem_id": "6440801", "cdb_id": "CDB0692", "molecular_formula": "C26H34O6", "smiles": "CC(C)C(=O)CCC(=CCCC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)C)C", "inchi_key": "JFUUVGAEFIKKQY-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Achillea ochroleuca", "total_molweight": "442.55", "clogp": "6.1114", "clogs": "-5.028", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "12", "polar_surface_area": "71.06" }, { "name": "Creticacoumarin", "pubchem_id": "90473625", "cdb_id": "CDB0693", "molecular_formula": "C26H34O6", "smiles": "CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1OC)OC)CCC3C(C4CCC3(O4)C)(C)C", "inchi_key": "ZJBFVSYXUNCNQB-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Anthemis cretica", "total_molweight": "442.55", "clogp": "4.9586", "clogs": "-5.155", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "63.22" }, { "name": "Isodrimartol", "pubchem_id": "159138", "cdb_id": "CDB0694", "molecular_formula": "C26H34O6", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C)O)(C)C", "inchi_key": "KGVZBKUYBZGQCZ-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Achillea ochroleuca", "total_molweight": "442.55", "clogp": "4.2122", "clogs": "-5.007", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "74.22" }, { "name": "Acetylisodrimartol A", "pubchem_id": "159150", "cdb_id": "CDB0695", "molecular_formula": "C28H36O7", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C)OC(=O)C)(C)C", "inchi_key": "YMIXTMQQHRBULF-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Achillea ochroleuca", "total_molweight": "484.587", "clogp": "4.6968", "clogs": "-5.417", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "80.29" }, { "name": "Pectachol", "pubchem_id": "78178168", "cdb_id": "CDB0696", "molecular_formula": "C26H34O6", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C", "inchi_key": "QISGCNZPAGFKFT-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Tanacetum heterotumum", "total_molweight": "442.55", "clogp": "4.2905", "clogs": "-5.174", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "74.22" }, { "name": "Acetylpectachol", "pubchem_id": "101317806", "cdb_id": "CDB0697", "molecular_formula": "C28H36O7", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C)OC(=O)C)(C)C", "inchi_key": "YMIXTMQQHRBULF-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Achillea pseudopectinata", "total_molweight": "484.587", "clogp": "4.6968", "clogs": "-5.417", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "80.29" }, { "name": "Pectachol B", "pubchem_id": "101317805", "cdb_id": "CDB0698", "molecular_formula": "C26H34O6", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)C", "inchi_key": "QISGCNZPAGFKFT-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Brocchia cinerea", "total_molweight": "442.55", "clogp": "4.2905", "clogs": "-5.174", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "74.22" }, { "name": "Dracunculin", "pubchem_id": "5319474", "cdb_id": "CDB0699", "molecular_formula": "C11H8O5", "smiles": "COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2", "inchi_key": "GHIKZCCKJTXOGO-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Artemisia dracunculoides", "total_molweight": "220.18", "clogp": "1.5388", "clogs": "-3.099", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "53.99" }, { "name": "Obtusin", "pubchem_id": "155380", "cdb_id": "CDB0700", "molecular_formula": "C18H16O7", "smiles": "CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O", "inchi_key": "CFLNHFUPWNRWJA-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Haplophyllum obtusifolium", "total_molweight": "344.318", "clogp": "2.4759", "clogs": "-4.536", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "102.29" }, { "name": "(Obtusifol) Purpurasol", "pubchem_id": "11507587", "cdb_id": "CDB0701", "molecular_formula": "C15H16O6", "smiles": "COC1=C2OC[C@@H](C(C)(C)O)OC2=C2OC(=O)C=CC2=C1", "inchi_key": "MZKOYZNRGQIMIE-JTQLQIEISA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Haplophyllum obtusifolium, Pterocaulon purpurascens", "total_molweight": "292.286", "clogp": "1.5441", "clogs": "-2.928", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "74.22" }, { "name": "Cleomiscosin B", "pubchem_id": "156875", "cdb_id": "CDB0702", "molecular_formula": "C20H18O8", "smiles": "COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O", "inchi_key": "XGADTAYOFHOFIW-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Cleome viscosa", "total_molweight": "386.355", "clogp": "1.9047", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "103.68" }, { "name": "Cleomiscosin D", "pubchem_id": "13965876", "cdb_id": "CDB0703", "molecular_formula": "C21H20O9", "smiles": "COC1=CC(=CC(=C1O)OC)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO", "inchi_key": "IXSZNNRKGDOXQI-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Cleome viscosa", "total_molweight": "416.381", "clogp": "1.8347", "clogs": "-3.275", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "112.91" }, { "name": "(Cleosandrin) Cleomiscosin A", "pubchem_id": "442510", "cdb_id": "CDB0704", "molecular_formula": "C20H18O8", "smiles": "COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O", "inchi_key": "OCBGWPJNUZMLCA-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Cleome icosandra, Cleome viscosa", "total_molweight": "386.355", "clogp": "1.9047", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "103.68" }, { "name": "Cleomiscosin C (Aquillochin)", "pubchem_id": "11464176", "cdb_id": "CDB0705", "molecular_formula": "C21H20O9", "smiles": "COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO", "inchi_key": "GZXPCBAETDEQAX-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Aquilaria agallocha, Cleome viscosa", "total_molweight": "416.381", "clogp": "1.8347", "clogs": "-3.275", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "112.91" }, { "name": "Eleutheroside B1", "pubchem_id": "12302278", "cdb_id": "CDB0706", "molecular_formula": "C17H20O10", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "IKUQEFGEUOOPGY-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Elutherococcus senticosus", "total_molweight": "384.336", "clogp": "-0.9776", "clogs": "-1.996", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "144.14" }, { "name": "Isofraxoside", "pubchem_id": "11508953", "cdb_id": "CDB0707", "molecular_formula": "C16H18O10", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "RVWWDDKOKZXKCJ-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Poliothyris sinensis, Haplophyllum obtusifolium", "total_molweight": "370.309", "clogp": "-1.2533", "clogs": "-1.682", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "4", "polar_surface_area": "155.14" }, { "name": "Calycanthoside", "pubchem_id": "5318566", "cdb_id": "CDB0708", "molecular_formula": "C17H20O10", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "IKUQEFGEUOOPGY-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Calycanthus occidentalis", "total_molweight": "384.336", "clogp": "-0.9776", "clogs": "-1.996", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "144.14" }, { "name": "Obtusidin", "pubchem_id": "5416980", "cdb_id": "CDB0709", "molecular_formula": "C15H16O5", "smiles": "CC(C)(C=C)C1=CC2=CC(=C(C(=C2OC1=O)O)O)OC", "inchi_key": "DKHNSBVDPXUWGV-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Haplophyllum obtusifoliumbtusifolium", "total_molweight": "276.287", "clogp": "2.6836", "clogs": "-2.736", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Kuhlmannin", "pubchem_id": "4412068", "cdb_id": "CDB0710", "molecular_formula": "C17H14O5", "smiles": "COC1=C(C=C2C(=CC(=O)OC2=C1OC)C3=CC=CC=C3)O", "inchi_key": "ABUBCBFUQXIEAU-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Machaerium kuhlmannii", "total_molweight": "298.293", "clogp": "2.5098", "clogs": "-3.315", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "64.99" }, { "name": "Obtusiprenin", "pubchem_id": "23263155", "cdb_id": "CDB0711", "molecular_formula": "C15H16O5", "smiles": "CC(=CCC1=C2C=CC(=O)OC2=C(C(=C1OC)O)O)C", "inchi_key": "VCQOFWFYLXOGFZ-UHFFFAOYSA-N", "chemical_class": "6,7,8-Trioxygenated Coumarins", "natural_source": "Haplophylllum obtusifolium", "total_molweight": "276.287", "clogp": "2.7585", "clogs": "-2.735", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Halfordin", "pubchem_id": "623929", "cdb_id": "CDB0712", "molecular_formula": "C14H12O6", "smiles": "COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)OC)OC", "inchi_key": "SHOQQSABOUVQLJ-UHFFFAOYSA-N", "chemical_class": "3,4,5,7-Tetraoxygenated Coumarins", "natural_source": "Halfordia scleroxyla", "total_molweight": "276.243", "clogp": "1.8528", "clogs": "-3.267", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "67.13" }, { "name": "Halfordinin", "pubchem_id": "621713", "cdb_id": "CDB0713", "molecular_formula": "C18H18O6", "smiles": "CC(C)(C=C)OC1=C(C(=O)OC2=C1C(=C3C=COC3=C2)OC)OC", "inchi_key": "CJRBHIKORKDQEC-UHFFFAOYSA-N", "chemical_class": "3,4,5,7-Tetraoxygenated Coumarins", "natural_source": "Halfordia kendack", "total_molweight": "330.335", "clogp": "3.2679", "clogs": "-4.263", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "67.13" }, { "name": "Pereflorin B", "pubchem_id": "71439576", "cdb_id": "CDB0714", "molecular_formula": "C13H12O7", "smiles": "COC1=C2C(=C(C(=C1)O)C=O)C(=C(C(=O)O2)OC)OC", "inchi_key": "UYQUBLIVXOKOHE-UHFFFAOYSA-N", "chemical_class": "3,4,6,8-Tetraoxygenated Coumarins", "natural_source": "Perezia multiflora", "total_molweight": "280.231", "clogp": "0.9888", "clogs": "-2.136", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "91.29" }, { "name": "Isohalfordin", "pubchem_id": "623933", "cdb_id": "CDB0715", "molecular_formula": "C14H12O6", "smiles": "COC1=C(C(=O)OC2=C1C=C3C=COC3=C2OC)OC", "inchi_key": "NGCYDEYEPDYBIX-UHFFFAOYSA-N", "chemical_class": "3,4,7,8-Tetraoxygenated Coumarins", "natural_source": "Halfordia scleroxyla", "total_molweight": "276.243", "clogp": "1.8528", "clogs": "-3.267", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "67.13" }, { "name": "Thonningine-B", "pubchem_id": "54715762", "cdb_id": "CDB0716", "molecular_formula": "C23H20O7", "smiles": "CC(=C)C1=CC2=C(O1)C(=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)OC", "inchi_key": "JFOIHGHOZIMXTP-UHFFFAOYSA-N", "chemical_class": "4,5,7,8-Tetraoxygenated Coumarins", "natural_source": "Milletia thonningii", "total_molweight": "408.405", "clogp": "3.5893", "clogs": "-4.631", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "87.36" }, { "name": "Thonningine-A", "pubchem_id": "54715763", "cdb_id": "CDB0717", "molecular_formula": "C23H18O8", "smiles": "CC(=C)C1=CC2=C(O1)C(=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)OC", "inchi_key": "DHHUFQCTMOFVTD-UHFFFAOYSA-N", "chemical_class": "4,5,7,8-Tetraoxygenated Coumarins", "natural_source": "Milletia thonningii", "total_molweight": "422.388", "clogp": "3.7707", "clogs": "-5.324", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "96.59" }, { "name": "Purpurasolol", "pubchem_id": "15287104", "cdb_id": "CDB0718", "molecular_formula": "C15H16O7", "smiles": "COC1=C2OC[C@@H](C(C)(C)O)OC2=C2OC(=O)C=CC2=C1O", "inchi_key": "WNUVTZZRMSEUGI-QMMMGPOBSA-N", "chemical_class": "5,6,7,8-Tetraoxygenated Coumarins", "natural_source": "Pterocaulon purpurascens", "total_molweight": "308.285", "clogp": "1.1984", "clogs": "-2.632", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "94.45" }, { "name": "Artelin", "pubchem_id": "3085344", "cdb_id": "CDB0719", "molecular_formula": "C15H18O5", "smiles": "CC1C2C(CC(=C3C(C2OC1=O)C(=C(C3=O)O)C)C)O", "inchi_key": "WAYMPCOVWDCPAY-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Artemisia tridentata ssp. vaseyana, Sapium sebiferum", "total_molweight": "278.303", "clogp": "0.6035", "clogs": "-2.183", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "83.83" }, { "name": "Purpurenol", "pubchem_id": "15689635", "cdb_id": "CDB0720", "molecular_formula": "C16H18O7", "smiles": "COC1=C2C=CC(=O)OC2=C2O[C@H](C(C)(C)O)COC2=C1OC", "inchi_key": "CWLINRWSQJGKGK-VIFPVBQESA-N", "chemical_class": "Biscoumarins", "natural_source": "Pterocaulon purpurascens", "total_molweight": "322.312", "clogp": "1.4741", "clogs": "-2.946", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "83.45" }, { "name": "Sabandin", "pubchem_id": "46226658", "cdb_id": "CDB0721", "molecular_formula": "C12H10O6", "smiles": "COC1=C2C(=C(C3=C1C=CC(=O)O3)OC)OCO2", "inchi_key": "LDCAQGBKMDSYGC-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ruta pinnata", "total_molweight": "250.205", "clogp": "1.4688", "clogs": "-3.117", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "63.22" }, { "name": "Toddasiatin", "pubchem_id": "102066705", "cdb_id": "CDB0722", "molecular_formula": "C30H26O8", "smiles": "CC1(C=CC2=C3C(=CC(=C2O1)OC)C=C(C(=O)O3)C4=CC5=CC(=C6C(=C5OC4=O)C=CC(O6)(C)C)OC)C", "inchi_key": "BLTGXURRTDMAEA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Toddalia asiatica", "total_molweight": "514.528", "clogp": "4.8114", "clogs": "-6.558", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "89.52" }, { "name": "Aflavarin", "pubchem_id": "44584646", "cdb_id": "CDB0723", "molecular_formula": "C24H22O9", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C(C=C4OC3=O)OC)CO)OC)OC", "inchi_key": "PQHCPIZEGQBDDY-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus flavus", "total_molweight": "454.43", "clogp": "2.2884", "clogs": "-3.667", "h_acceptors": "9", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "109.75" }, { "name": "Ipomopsin", "pubchem_id": "5491777", "cdb_id": "CDB0724", "molecular_formula": "C20H14O8", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)C3=CC4=CC(=C(C=C4OC3=O)O)OC)O", "inchi_key": "VASZAOYNXAEKGP-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ipomopsis aggregata", "total_molweight": "382.323", "clogp": "1.759", "clogs": "-3.525", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Euphorbetin", "pubchem_id": "5317297", "cdb_id": "CDB0725", "molecular_formula": "C18H10O8", "smiles": "C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O", "inchi_key": "MFAPGDLENWJYSK-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Euphorbia lathyris", "total_molweight": "354.269", "clogp": "1.6116", "clogs": "-4.026", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "1", "polar_surface_area": "133.52" }, { "name": "Isokotanin C", "pubchem_id": "10476651", "cdb_id": "CDB0726", "molecular_formula": "C22H18O8", "smiles": "CC1=C(C(=CC2=C1C(=CC(=O)O2)OC)O)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C", "inchi_key": "KUAZKXCKFDVOGA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus alliaceus", "total_molweight": "410.377", "clogp": "3.0822", "clogs": "-4.628", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Isokotanin B", "pubchem_id": "10432452", "cdb_id": "CDB0727", "molecular_formula": "C23H20O8", "smiles": "CC1=C(C(=CC2=C1C(=CC(=O)O2)OC)O)C3=C(C=C4C(=C3C)C(=CC(=O)O4)OC)OC", "inchi_key": "SFRGEKKETJXWMS-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus alliaceus", "total_molweight": "424.404", "clogp": "3.3579", "clogs": "-4.942", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "100.52" }, { "name": "Isokotanin A", "pubchem_id": "10950208", "cdb_id": "CDB0728", "molecular_formula": "C24H22O8", "smiles": "CC1=C2C(=CC(=C1C3=C(C=C4C(=C3C)C(=CC(=O)O4)OC)OC)OC)OC(=O)C=C2OC", "inchi_key": "YZMPQQODLHAXHU-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus alliaceus", "total_molweight": "438.431", "clogp": "3.6336", "clogs": "-5.256", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "89.52" }, { "name": "Bhubaneswin", "pubchem_id": "5379164", "cdb_id": "CDB0729", "molecular_formula": "C19H12O6", "smiles": "COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O", "inchi_key": "FPNXOLDQQJUBJG-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Boenninghausenia albiflora", "total_molweight": "336.298", "clogp": "2.5787", "clogs": "-4.932", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "82.06" }, { "name": "Matsukazelactone", "pubchem_id": "5319307", "cdb_id": "CDB0730", "molecular_formula": "C20H14O6", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC", "inchi_key": "NFNSSVSQSNJVCR-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Boenninghausenia albiflora var. japonica", "total_molweight": "350.325", "clogp": "2.8544", "clogs": "-5.246", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "71.06" }, { "name": "Desertorin A", "pubchem_id": "13871793", "cdb_id": "CDB0731", "molecular_formula": "C22H18O8", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)O", "inchi_key": "PRMZXICFBUXBCX-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Emericella desertorum", "total_molweight": "410.377", "clogp": "3.0822", "clogs": "-4.628", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Desertorin B", "pubchem_id": "13871794", "cdb_id": "CDB0732", "molecular_formula": "C23H20O8", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)OC", "inchi_key": "SDIIWOICLXDNES-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Emericella desertorum", "total_molweight": "424.404", "clogp": "3.3579", "clogs": "-4.942", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "100.52" }, { "name": "Desertorin C", "pubchem_id": "11374006", "cdb_id": "CDB0733", "molecular_formula": "C24H22O8", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C4C(=C3C)C(=CC(=O)O4)OC)OC)OC", "inchi_key": "RUZBPHMKHKBGQD-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Emericella desertorum", "total_molweight": "438.431", "clogp": "3.6336", "clogs": "-5.256", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "89.52" }, { "name": "Edgeworoside C", "pubchem_id": "101835682", "cdb_id": "CDB0734", "molecular_formula": "C24H20O10", "smiles": "CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C=C5)O)O)O)O", "inchi_key": "DQEAAVKYRCHQOQ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Edgeworthia chrysantha", "total_molweight": "468.413", "clogp": "1.2404", "clogs": "-5.011", "h_acceptors": "10", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "151.98" }, { "name": "Orlandin", "pubchem_id": "5484238", "cdb_id": "CDB0735", "molecular_formula": "C22H18O8", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O", "inchi_key": "SSGXAFNGBRRLQM-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus niger", "total_molweight": "410.377", "clogp": "3.0822", "clogs": "-4.628", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Kotanin", "pubchem_id": "34059", "cdb_id": "CDB0736", "molecular_formula": "C24H22O8", "smiles": "CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC", "inchi_key": "CSJOUDOXDHMIAH-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Aspergillus glaucus", "total_molweight": "438.431", "clogp": "3.6336", "clogs": "-5.256", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "89.52" }, { "name": "Gulsamanin", "pubchem_id": "100968115", "cdb_id": "CDB0737", "molecular_formula": "C25H22O13", "smiles": "COC1=CC2=CC(=C(C(=C2OC1=O)C3=C(C=CC4=C3OC(=O)C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O", "inchi_key": "NOSNPRHQZMFYES-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Daphne oleoides", "total_molweight": "530.437", "clogp": "-0.1039", "clogs": "-4.267", "h_acceptors": "13", "h_donors": "6", "rotatable_bonds": "5", "polar_surface_area": "201.67" }, { "name": "Edgeworin", "pubchem_id": "10925304", "cdb_id": "CDB0738", "molecular_formula": "C18H10O6", "smiles": "C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C=C(C=C4)O)OC3=O", "inchi_key": "WNLKKLCKMRDNHF-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Edgeworthia chrysantha", "total_molweight": "322.271", "clogp": "2.4351", "clogs": "-4.216", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "82.06" }, { "name": "Edgeworthin", "pubchem_id": "5491526", "cdb_id": "CDB0739", "molecular_formula": "C18H10O7", "smiles": "C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O)O", "inchi_key": "IBZKIELXVOINHR-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Edgeworthia gardneri", "total_molweight": "338.27", "clogp": "2.0894", "clogs": "-3.92", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "102.29" }, { "name": "Daphnoretin", "pubchem_id": "5281406", "cdb_id": "CDB0740", "molecular_formula": "C19H12O7", "smiles": "COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O", "inchi_key": "JRHMMVBOTXEHGJ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Daphne mezereum", "total_molweight": "352.297", "clogp": "2.3651", "clogs": "-4.234", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "91.29" }, { "name": "(Isodaphnoretin)", "pubchem_id": "5318544", "cdb_id": "CDB0741", "molecular_formula": "C20H14O7", "smiles": "COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC", "inchi_key": "BCLNKNUUTUITEA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ruta graveolens, Stellera chamaejasme", "total_molweight": "366.324", "clogp": "2.6408", "clogs": "-4.548", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "80.29" }, { "name": "Daphnorin (Chamaejasmoside)", "pubchem_id": "185819", "cdb_id": "CDB0742", "molecular_formula": "C25H22O12", "smiles": "COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)OC5C(C(C(C(O5)CO)O)O)O", "inchi_key": "WYIIRKFHBPIFQZ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Daphne mezereum, Stellera chamaejasme", "total_molweight": "514.438", "clogp": "0.3758", "clogs": "-4.12", "h_acceptors": "12", "h_donors": "4", "rotatable_bonds": "6", "polar_surface_area": "170.44" }, { "name": "Rutarensin", "pubchem_id": "11958880", "cdb_id": "CDB0743", "molecular_formula": "C31H30O16", "smiles": "CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O", "inchi_key": "ZTLZGWDERZVHNS-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ruta chalepensis", "total_molweight": "658.563", "clogp": "0.3061", "clogs": "-4.525", "h_acceptors": "16", "h_donors": "5", "rotatable_bonds": "12", "polar_surface_area": "234.04" }, { "name": "Rivulobirin B", "pubchem_id": "91885013", "cdb_id": "CDB0744", "molecular_formula": "C23H12O9", "smiles": "COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC4=C5C=COC5=C(C6=C4C=CC(=O)O6)O", "inchi_key": "QYUOMKFQMCEXAF-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "432.339", "clogp": "3.2183", "clogs": "-7.461", "h_acceptors": "9", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "117.57" }, { "name": "Marshdimerin", "pubchem_id": "15336444", "cdb_id": "CDB0745", "molecular_formula": "C48H54O8", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)OC4=C5C(=C(C6=C4OC(=O)C(=C6)C(C)(C)C=C)OC(C)(C)C=C)C=CC(O5)(C)C)C", "inchi_key": "NBUQNPBZWAGFSQ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus paradisi", "total_molweight": "758.949", "clogp": "11.875", "clogs": "-12.202", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "11", "polar_surface_area": "89.52" }, { "name": "Boennin", "pubchem_id": "15380215", "cdb_id": "CDB0746", "molecular_formula": "C19H12O8", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O", "inchi_key": "UOWOBKCJCCNEOP-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Boenninghausenia albiflora", "total_molweight": "368.296", "clogp": "1.9694", "clogs": "-4.847", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Lasioerin", "pubchem_id": "85976174", "cdb_id": "CDB0747", "molecular_formula": "C18H8O5", "smiles": "C1=CC(=O)OC2=CC3=C(C=C21)C4=C(O3)C=C5C(=C4)C=CC(=O)O5", "inchi_key": "AWAIQKLPNLKRRV-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Lasiosiphon eriocephalus", "total_molweight": "304.257", "clogp": "3.1037", "clogs": "-5.784", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "65.74" }, { "name": "Dicoumarol", "pubchem_id": "54676038", "cdb_id": "CDB0748", "molecular_formula": "C19H12O6", "smiles": "C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O", "inchi_key": "DOBMPNYZJYQDGZ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Melilotus alba", "total_molweight": "336.298", "clogp": "2.588", "clogs": "-3.34", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "93.06" }, { "name": "Gerberinol", "pubchem_id": "54714260", "cdb_id": "CDB0749", "molecular_formula": "C21H16O6", "smiles": "CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O", "inchi_key": "JUCUEMBIORWHSB-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Gerbera lanuginosa", "total_molweight": "364.352", "clogp": "3.2758", "clogs": "-4.028", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "93.06" }, { "name": "Ismailin", "pubchem_id": "135454728", "cdb_id": "CDB0750", "molecular_formula": "C31H20O9", "smiles": "CC1=C2C(=CC=C1)OC(=O)C(=C2O)C3=C(C(=O)C4=C(C3=O)C=C(C=C4O)C)C5=C(C6=C(C=CC=C6OC5=O)C)O", "inchi_key": "ANMHSKMVWXRFBM-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Diospyros ismaili", "total_molweight": "536.491", "clogp": "4.1622", "clogs": "-5.912", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "2", "polar_surface_area": "147.43" }, { "name": "Bisosthenone B", "pubchem_id": "14409176", "cdb_id": "CDB0751", "molecular_formula": "C28H24O8", "smiles": "CC(=O)C1C(C(C1C(=O)C)C2=C(C=CC3=C2OC(=O)C=C3)OC)C4=C(C=CC5=C4OC(=O)C=C5)OC", "inchi_key": "WZTQDHIHDRTWFQ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus paradisi", "total_molweight": "488.491", "clogp": "3.7338", "clogs": "-5.784", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "105.2" }, { "name": "Bisnorponcitrin", "pubchem_id": "10416480", "cdb_id": "CDB0752", "molecular_formula": "C38H40O8", "smiles": "C=CC(C)(C)C1=C2OC(=O)C([C@@H]3CC(C)(C)OC4=C3C(O)=C3C=CC(=O)OC3=C4C(C)(C)C=C)=CC2=C(O)C2=C1OC(C)(C)C=C2", "inchi_key": "FURJBUFALVRNOD-QHCPKHFHSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus hassaku", "total_molweight": "624.728", "clogp": "8.3642", "clogs": "-8.777", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "111.52" }, { "name": "Nordenletin", "pubchem_id": "101610963", "cdb_id": "CDB0753", "molecular_formula": "C33H32O8", "smiles": "C=CC(C)(C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C[C@@H]2C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C=C2", "inchi_key": "FHJQQVOVOMBWAA-IBGZPJMESA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus hassaku", "total_molweight": "556.609", "clogp": "5.6556", "clogs": "-7.433", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Yukomarin", "pubchem_id": "15372935", "cdb_id": "CDB0754", "molecular_formula": "C43H46O8", "smiles": "CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=CC5=C(C(=C6C(=C5O)C=C(C(=O)O6)C(C)(C)C=C)C(C)(C)C=C)OC4(C)C)C", "inchi_key": "DEFSZYOYXZUSJE-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus yuko", "total_molweight": "690.83", "clogp": "9.9092", "clogs": "-9.608", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "111.52" }, { "name": "Biseselin", "pubchem_id": "15372934", "cdb_id": "CDB0755", "molecular_formula": "C28H22O6", "smiles": "CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)CCC4(C=CC5=C(O4)C=CC6=C5OC(=O)C=C6)C", "inchi_key": "JYTSMNNMPDDZLB-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus yuko", "total_molweight": "454.477", "clogp": "4.9798", "clogs": "-6.814", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "71.06" }, { "name": "Thamnosin", "pubchem_id": "5377043", "cdb_id": "CDB0756", "molecular_formula": "C30H28O6", "smiles": "CC1=CC(C(CC1)(C)C=CC2=C(C=C3C(=C2)C=CC(=O)O3)OC)C4=C(C=C5C(=C4)C=CC(=O)O5)OC", "inchi_key": "SWGAQLQAABDHGT-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Thamnosma montana, Zanthoxylum suberosum", "total_molweight": "484.546", "clogp": "5.8706", "clogs": "-6.7", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "71.06" }, { "name": "Toddalosin", "pubchem_id": "15071281", "cdb_id": "CDB0757", "molecular_formula": "C32H34O9", "smiles": "CC1=CC(C(C(C1)(C)C)C(C2=C(C=C(C3=C2OC(=O)C=C3)OC)OC)O)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC", "inchi_key": "VCSIERORKAMAIV-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Toddalia asiatica", "total_molweight": "562.613", "clogp": "4.5987", "clogs": "-5.943", "h_acceptors": "9", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "109.75" }, { "name": "Khelmarin-D", "pubchem_id": "101696939", "cdb_id": "CDB0758", "molecular_formula": "C28H24O7", "smiles": "CC1(C=CC2=C(O1)C=C(C3=C2OC(=O)C=C3)C4C(C(OC5=C4C6=C(C=C5)C=CC(=O)O6)(C)C)O)C", "inchi_key": "XTSWFMOZIXMCPS-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus paradisi", "total_molweight": "472.492", "clogp": "3.6441", "clogs": "-6.257", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "91.29" }, { "name": "Khelmarin-C", "pubchem_id": "85137098", "cdb_id": "CDB0759", "molecular_formula": "C38H40O8", "smiles": "CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)OC4C(C(OC5=C4C6=C(C=C5)C=CC(=O)O6)(C)C)O)C", "inchi_key": "WHUBSMIUXWASLV-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus hassaku", "total_molweight": "624.728", "clogp": "7.7181", "clogs": "-8.326", "h_acceptors": "8", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "100.52" }, { "name": "Gigasol", "pubchem_id": "101419857", "cdb_id": "CDB0760", "molecular_formula": "C30H34O11", "smiles": "CC(C)(C(CC1=C(C(=C2C(=C1)C=CC(=O)O2)COCC3=C4C(=CC(=C3O)CC(C(C)(C)O)O)C=CC(=O)O4)O)O)O", "inchi_key": "MDNQVRKYHGPJNA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Angelica gigas", "total_molweight": "570.589", "clogp": "1.9031", "clogs": "-4.575", "h_acceptors": "11", "h_donors": "6", "rotatable_bonds": "10", "polar_surface_area": "183.21" }, { "name": "Ferulenoloxyferulenol", "pubchem_id": "101607469", "cdb_id": "CDB0761", "molecular_formula": "C48H58O7", "smiles": "CC(C)=CCCC(C)=C[C@H](CC(C)=CCC1=C(O)C2=CC=CC=C2OC1=O)OCC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2OC1=O", "inchi_key": "DZZBDBJVZYCYGH-KXQOOQHDSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ferula communis var. genuina", "total_molweight": "746.982", "clogp": "14.068", "clogs": "-8.415", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "19", "polar_surface_area": "102.29" }, { "name": "Candicanin", "pubchem_id": "12302378", "cdb_id": "CDB0762", "molecular_formula": "C32H28O10", "smiles": "CC(=CCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2)COC(C)(C)[C@@H](O)COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "GLGOFDCTFNYYFK-QHCPKHFHSA-N", "chemical_class": "Biscoumarins", "natural_source": "Heracleum candicans", "total_molweight": "572.564", "clogp": "4.9364", "clogs": "-7.425", "h_acceptors": "10", "h_donors": "1", "rotatable_bonds": "10", "polar_surface_area": "126.8" }, { "name": "Rivulobirin A", "pubchem_id": "10030966", "cdb_id": "CDB0763", "molecular_formula": "C32H28O10", "smiles": "CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(C)(C)C(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O", "inchi_key": "AVODUFXCUYKMAY-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "572.564", "clogp": "4.908", "clogs": "-7.7", "h_acceptors": "10", "h_donors": "1", "rotatable_bonds": "10", "polar_surface_area": "126.8" }, { "name": "Rivulobirin E", "pubchem_id": "10674926", "cdb_id": "CDB0764", "molecular_formula": "C32H30O11", "smiles": "CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)O", "inchi_key": "OIZNBPDWHFCLKY-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "590.579", "clogp": "3.8459", "clogs": "-7.347", "h_acceptors": "11", "h_donors": "2", "rotatable_bonds": "10", "polar_surface_area": "147.03" }, { "name": "Rivulobirin F", "pubchem_id": "101245349", "cdb_id": "CDB0765", "molecular_formula": "C32H28O9", "smiles": "CC(=CCOC1=C2C(=CC3=C1OC4(C=C3)OC(C(O4)(C)C)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C=CO2)C", "inchi_key": "QXTLFIIWXJPGQM-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "556.565", "clogp": "6.7411", "clogs": "-7.932", "h_acceptors": "9", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "98.73" }, { "name": "Rivulobirin G", "pubchem_id": "101245350", "cdb_id": "CDB0766", "molecular_formula": "C32H28O9", "smiles": "CC(=CCOC1=C2C(=CC3=C1OC4(C=C3)OC(C(O4)(C)C)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C=CO2)C", "inchi_key": "QXTLFIIWXJPGQM-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "556.565", "clogp": "6.7411", "clogs": "-7.932", "h_acceptors": "9", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "98.73" }, { "name": "Citrumarin-C", "pubchem_id": "9984773", "cdb_id": "CDB0767", "molecular_formula": "C33H32O7", "smiles": "CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=C6C(=C5)C=CC(=O)O6)O)C", "inchi_key": "ZPFUGLLYQXUCTE-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Poncirus trifoliata, Citrus paradisi", "total_molweight": "540.61", "clogp": "6.9483", "clogs": "-7.85", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "91.29" }, { "name": "Citrumarin-D", "pubchem_id": "10098798", "cdb_id": "CDB0768", "molecular_formula": "C33H32O7", "smiles": "CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=C6C(=C5)C=CC(=O)O6)O)C", "inchi_key": "ZPFUGLLYQXUCTE-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Poncirus trifoliata, Citrus paradisi", "total_molweight": "540.61", "clogp": "6.9483", "clogs": "-7.85", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "91.29" }, { "name": "Citrumarin-B", "pubchem_id": "11757064", "cdb_id": "CDB0769", "molecular_formula": "C33H32O7", "smiles": "CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=CC6=C5OC(=O)C=C6)O)C", "inchi_key": "UYRKZIRGOMUSBM-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Poncirus trifoliata, Citrus paradisi", "total_molweight": "540.61", "clogp": "6.9483", "clogs": "-7.85", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "91.29" }, { "name": "Citrumarin -A", "pubchem_id": "10347631", "cdb_id": "CDB0770", "molecular_formula": "C34H34O7", "smiles": "CC1(CC2CC(OC3=C2C(=C(C4=C3C=CC(=O)O4)C(C)(C)C=C)O1)(C)C=CC5=C(C=CC6=C5OC(=O)C=C6)OC)C", "inchi_key": "HWZJQFNBCNCTQJ-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Poncirus trifoliata, Citrus paradisi", "total_molweight": "554.637", "clogp": "7.224", "clogs": "-8.164", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "80.29" }, { "name": "Furobinordentatin", "pubchem_id": "10009319", "cdb_id": "CDB0771", "molecular_formula": "C38H40O9", "smiles": "CC1(C2C3C(C4=C(C(=C5C(=C4O)C=CC(=O)O5)C(C)(C)C=C)OC3(C)C)OC2C6=C(O1)C(=C7C(=C6O)C=CC(=O)O7)C(C)(C)C=C)C", "inchi_key": "DANYDCOFKKXSPK-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus yuko", "total_molweight": "640.727", "clogp": "7.0498", "clogs": "-7.855", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "120.75" }, { "name": "Claudimerin-A", "pubchem_id": "10557046", "cdb_id": "CDB0772", "molecular_formula": "C48H54O8", "smiles": "CC1(C2C3C4C(C(OC5=C(C6=C(C=C(C(=O)O6)C(C)(C)C=C)C(=C45)O2)C(C)(C)C=C)(C)C)OC7=C3C(=C(C8=C7C=C(C(=O)O8)C(C)(C)C=C)C(C)(C)C=C)O1)C", "inchi_key": "WJAGAVCAFLENPA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus hassaku", "total_molweight": "758.949", "clogp": "12.32", "clogs": "-11.302", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "89.52" }, { "name": "Claudimerin-B", "pubchem_id": "10700309", "cdb_id": "CDB0773", "molecular_formula": "C48H54O8", "smiles": "CC1(C2C3C4C(C(OC5=C(C6=C(C=C(C(=O)O6)C(C)(C)C=C)C(=C45)O2)C(C)(C)C=C)(C)C)OC7=C3C(=C(C8=C7C=C(C(=O)O8)C(C)(C)C=C)C(C)(C)C=C)O1)C", "inchi_key": "WJAGAVCAFLENPA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Citrus hassaku", "total_molweight": "758.949", "clogp": "12.32", "clogs": "-11.302", "h_acceptors": "8", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "89.52" }, { "name": "Rivulotririn A", "pubchem_id": "100928217", "cdb_id": "CDB0774", "molecular_formula": "C48H42O15", "smiles": "CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(C)(C)C(COC4=C5C(=CC6=C4OC7(C=C6)OC(C(O7)(C)C)COC8=C9C(=CC1=C8OC=C1)C=CC(=O)O9)C=CO5)O", "inchi_key": "NTWDPJZQXCEWOS-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "858.846", "clogp": "8.1008", "clogs": "-11.349", "h_acceptors": "15", "h_donors": "1", "rotatable_bonds": "13", "polar_surface_area": "176.86" }, { "name": "Rivulotririn B", "pubchem_id": "100928218", "cdb_id": "CDB0775", "molecular_formula": "C48H42O15", "smiles": "CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)OC(C)(C)C(COC4=C5C(=CC6=C4OC7(C=C6)OC(C(O7)(C)C)COC8=C9C(=CC1=C8OC=C1)C=CC(=O)O9)C=CO5)O", "inchi_key": "NTWDPJZQXCEWOS-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Pleurospermum rivulorum", "total_molweight": "858.846", "clogp": "8.1008", "clogs": "-11.349", "h_acceptors": "15", "h_donors": "1", "rotatable_bonds": "13", "polar_surface_area": "176.86" }, { "name": "Triumbelletin", "pubchem_id": "14213530", "cdb_id": "CDB0776", "molecular_formula": "C27H14O9", "smiles": "C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C(=C(C=C4)O)C5=C(C=CC6=C5OC(=O)C=C6)O)OC3=O", "inchi_key": "GDHDMCIEKMVPIP-UHFFFAOYSA-N", "chemical_class": "Triscoumarins", "natural_source": "Daphne mezereum", "total_molweight": "482.399", "clogp": "3.5864", "clogs": "-6.76", "h_acceptors": "9", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "128.59" }, { "name": "Floribin", "pubchem_id": "71440520", "cdb_id": "CDB0777", "molecular_formula": "C10H8O4", "smiles": "COC1=C(C2=C(C=C1)OC(=O)C=C2)O", "inchi_key": "CIWXNUFLRXYBQV-UHFFFAOYSA-N", "chemical_class": "Hydroxycoumarins", "natural_source": "Fraxinus jioribunda", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "Seshadrin", "pubchem_id": "10358251", "cdb_id": "CDB0778", "molecular_formula": "C17H14O6", "smiles": "COC1=C(C=C(C=C1)C2=CC(=O)OC3=C2C(=CC(=C3)O)OC)O", "inchi_key": "XPCAYUFAARQBKK-UHFFFAOYSA-N", "chemical_class": "Neoflavonoid", "natural_source": "Dalbergia volubilis", "total_molweight": "314.292", "clogp": "2.1641", "clogs": "-3.019", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "85.22" }, { "name": "Fatagarin", "pubchem_id": "14216095", "cdb_id": "CDB0779", "molecular_formula": "C19H12O6", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4", "inchi_key": "BVMUPTMVWGAFQA-UHFFFAOYSA-N", "chemical_class": "Biscoumarins", "natural_source": "Ruta oreojasme", "total_molweight": "336.298", "clogp": "2.6608", "clogs": "-5.439", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "71.06" }, { "name": "Bruceol", "pubchem_id": "256517", "cdb_id": "CDB0780", "molecular_formula": "C19H20O5", "smiles": "CC1(C2CCC3(C(C2C4=C(O1)C=C5C(=C4O3)C=CC(=O)O5)O)C)C", "inchi_key": "AINCADFEINJXSR-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Dipteryx odorata", "total_molweight": "328.363", "clogp": "2.9564", "clogs": "-4.33", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "64.99" }, { "name": "(E)-4-Hydroxycinnamic Acid", "pubchem_id": "44477820", "cdb_id": "CDB0781", "molecular_formula": "C22H22O12", "smiles": "C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O", "inchi_key": "QBHFEZBXVAOTDL-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Dipteryx odorata", "total_molweight": "478.405", "clogp": "0.1824", "clogs": "-2.095", "h_acceptors": "12", "h_donors": "7", "rotatable_bonds": "8", "polar_surface_area": "203.44" }, { "name": "Ayapanin", "pubchem_id": "10748", "cdb_id": "CDB0782", "molecular_formula": "C10H8O3", "smiles": "COC1=CC2=C(C=C1)C=CC(=O)O2", "inchi_key": "LIIALPBMIOVAHH-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Murraya alata", "total_molweight": "176.171", "clogp": "1.4274", "clogs": "-2.388", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "6,8-Dihydroxycoumarin", "pubchem_id": "90473800", "cdb_id": "CDB0783", "molecular_formula": "C9H6O4", "smiles": "C1=CC(=O)OC2=C(C=C(C=C21)O)O", "inchi_key": "PDPMKNTXNMBIPY-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Alyxia schlechteri", "total_molweight": "178.143", "clogp": "0.806", "clogs": "-1.778", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "66.76" }, { "name": "6-Hydroxycoumarin", "pubchem_id": "99477", "cdb_id": "CDB0784", "molecular_formula": "C9H6O3", "smiles": "C1=CC2=C(C=CC(=O)O2)C=C1O", "inchi_key": "CJIJXIFQYOPWTF-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Prangos pabularia", "total_molweight": "162.144", "clogp": "1.1517", "clogs": "-2.074", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "46.53" }, { "name": "Daphnetin-7-Methyl Ether", "pubchem_id": "146487", "cdb_id": "CDB0785", "molecular_formula": "C10H8O4", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)O", "inchi_key": "KIGCGZUAVODHMD-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Feroniella lucida", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "7-Methoxy-8-Methylcoumarin", "pubchem_id": "11217720", "cdb_id": "CDB0786", "molecular_formula": "C11H10O3", "smiles": "CC1=C(C=CC2=C1OC(=O)C=C2)OC", "inchi_key": "PCTKIMBTXIYGBB-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Micromelum minutum", "total_molweight": "190.197", "clogp": "1.7713", "clogs": "-2.732", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "35.53" }, { "name": "Scopoletin", "pubchem_id": "5280460", "cdb_id": "CDB0787", "molecular_formula": "C10H8O4", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)O", "inchi_key": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Calendula officinalis", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "55.76" }, { "name": "6,7,8-Trimethoxycoumarin", "pubchem_id": "3083928", "cdb_id": "CDB0788", "molecular_formula": "C12H12O5", "smiles": "COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC", "inchi_key": "RAYQKHLZHPFYEJ-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Chroogomphus rutilus", "total_molweight": "236.222", "clogp": "1.2874", "clogs": "-2.424", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "53.99" }, { "name": "7-Hydroxy-6,8-Dimethoxy-3-(4'-Hydroxy-3'-Methoxyphenyl)-Coumarin", "pubchem_id": "132279711", "cdb_id": "CDB0789", "molecular_formula": "C18H16O7", "smiles": "COC1=C(C=CC(=C1)C2=CC3=CC(=C(C(=C3OC2=O)OC)O)OC)O", "inchi_key": "DEBLTYHWROUUSK-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Micromelum integerrimum", "total_molweight": "344.318", "clogp": "1.8512", "clogs": "-2.789", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "94.45" }, { "name": "Edgeworic Acid", "pubchem_id": "102234402", "cdb_id": "CDB0790", "molecular_formula": "C18H14O7", "smiles": "C1=CC(=C(C2=C1C=CC(=O)O2)OC3=CC(=C(C=C3)CCC(=O)O)O)O", "inchi_key": "JAKWMPXIUWFSIA-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Edgeworthia chrysantha", "total_molweight": "342.302", "clogp": "2.1392", "clogs": "-4.323", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "5", "polar_surface_area": "113.29" }, { "name": "Dryofracoumarin A", "pubchem_id": "102236068", "cdb_id": "CDB0791", "molecular_formula": "C14H16O4", "smiles": "CC1=CC2=C(C(=C1OC)O)OC(=O)C=C2C(C)C", "inchi_key": "YUDKCHUOSDKDSU-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Dryopteris fragrans", "total_molweight": "248.277", "clogp": "2.1765", "clogs": "-2.595", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "55.76" }, { "name": "Hymexelsin", "pubchem_id": "14136086", "cdb_id": "CDB0792", "molecular_formula": "C21H26O13", "smiles": "COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O", "inchi_key": "DCERMUGUBKSKBM-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Pauridiantha callicarpoides", "total_molweight": "486.424", "clogp": "-2.2613", "clogs": "-1.538", "h_acceptors": "13", "h_donors": "6", "rotatable_bonds": "7", "polar_surface_area": "193.83" }, { "name": "Pedilanthocoumarin B", "pubchem_id": "57412145", "cdb_id": "CDB0793", "molecular_formula": "C27H22O5", "smiles": "CC(=CCC1=C(C2=C(C(=C1O)C(=O)C3=CC=CC=C3)OC(=O)C=C2C4=CC=CC=C4)O)C", "inchi_key": "GQLIHCFGTZHRID-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Mammea neurophylla", "total_molweight": "426.467", "clogp": "5.4566", "clogs": "-6.022", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "83.83" }, { "name": "6-Hydroxy-3-(4-Hydroxyphenyl)-7-Methoxy-2H-Chromen-2-One)", "pubchem_id": "132279934", "cdb_id": "CDB0794", "molecular_formula": "C16H12O5", "smiles": "COC1=C(C=C2C=C(C(=O)OC2=C1)C3=CC=C(C=C3)O)O", "inchi_key": "UIMVIDVXEYHNEQ-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Nicotiana tabacum", "total_molweight": "284.266", "clogp": "1.9912", "clogs": "-2.753", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "75.99" }, { "name": "Talacoumarin A", "pubchem_id": "101907546", "cdb_id": "CDB0795", "molecular_formula": "C13H14O5", "smiles": "COC1=CC(O)=C2OC(=O)C(C[C@H](C)O)=CC2=C1", "inchi_key": "YQILNNCHDIUIAD-ZETCQYMHSA-N", "chemical_class": "Simple coumarins", "natural_source": "Talaromyces flavus", "total_molweight": "250.249", "clogp": "1.4089", "clogs": "-2.357", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Talacoumarin B", "pubchem_id": "101907547", "cdb_id": "CDB0796", "molecular_formula": "C13H14O5", "smiles": "COC1=C2OC(=O)C(C[C@H](C)O)=CC2=CC(O)=C1", "inchi_key": "JJPPIWBBVUMFEW-ZETCQYMHSA-N", "chemical_class": "Simple coumarins", "natural_source": "Talaromyces flavus", "total_molweight": "250.249", "clogp": "1.4089", "clogs": "-2.357", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "75.99" }, { "name": "Gerberinside", "pubchem_id": "196468", "cdb_id": "CDB0797", "molecular_formula": "C16H18O8", "smiles": "CC1=C2C(=CC=C1)OC(=O)C=C2OC3C(C(C(C(O3)CO)O)O)O", "inchi_key": "DXBGTODWNFZHCD-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Ainsliaea fragrans", "total_molweight": "338.311", "clogp": "-0.378", "clogs": "-1.947", "h_acceptors": "8", "h_donors": "4", "rotatable_bonds": "3", "polar_surface_area": "125.68" }, { "name": "3,8-Dihydroxy-4-(4-Hydroxyphenyl)-6-Methylcoumarin", "pubchem_id": "122187017", "cdb_id": "CDB0798", "molecular_formula": "C16H12O5", "smiles": "CC1=CC2=C(C(=C1)O)OC(=O)C(=C2C3=CC=C(C=C3)O)O", "inchi_key": "MDZOYIWYLUYJEL-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Tolypocladium cylindrosporum", "total_molweight": "284.266", "clogp": "2.1482", "clogs": "-3.258", "h_acceptors": "5", "h_donors": "3", "rotatable_bonds": "1", "polar_surface_area": "86.99" }, { "name": "3-Hydroxycoumarin", "pubchem_id": "13650", "cdb_id": "CDB0799", "molecular_formula": "C9H6O3", "smiles": "C1=CC=C2C(=C1)C=C(C(=O)O2)O", "inchi_key": "MJKVTPMWOKAVMS-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Alyxia schlechteri", "total_molweight": "162.144", "clogp": "0.9976", "clogs": "-2.301", "h_acceptors": "3", "h_donors": "1", "rotatable_bonds": "0", "polar_surface_area": "46.53" }, { "name": "7-(4-Hydroxyphenyl)-6H-[1,3]Dioxolo[4,5-G]Chromen-6-One", "pubchem_id": "129882663", "cdb_id": "CDB0800", "molecular_formula": "C16H10O5", "smiles": "C1OC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C4=CC=C(C=C4)O", "inchi_key": "QMWXDXCJUQAKSW-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Nicotiana tabacum", "total_molweight": "282.25", "clogp": "2.5183", "clogs": "-3.742", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "1", "polar_surface_area": "64.99" }, { "name": "7-(2-Hydroxy-3,4-Dimethoxyphenyl)-6H-[1,3]Dioxolo[4,5-G]Chromen-6-One)", "pubchem_id": "129882653", "cdb_id": "CDB0801", "molecular_formula": "C18H14O7", "smiles": "COC1=C(C(=C(C=C1)C2=CC3=CC4=C(C=C3OC2=O)OCO4)O)OC", "inchi_key": "IXQPKAKYTZPWSV-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Nicotiana tabacum", "total_molweight": "342.302", "clogp": "2.3783", "clogs": "-3.778", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "83.45" }, { "name": "4-Methyl-6,7-Dihydroxycoumarin", "pubchem_id": "5319502", "cdb_id": "CDB0802", "molecular_formula": "C10H8O4", "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)O)O", "inchi_key": "KVOJTUXGYQVLAJ-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Nicotiana tabacum", "total_molweight": "192.17", "clogp": "0.8842", "clogs": "-1.507", "h_acceptors": "4", "h_donors": "2", "rotatable_bonds": "0", "polar_surface_area": "66.76" }, { "name": "4,6-Dihydroxy-7-Formyl-3-Methylcoumarin", "pubchem_id": "132281580", "cdb_id": "CDB0803", "molecular_formula": "C11H8O5", "smiles": "CC1=C(C2=C(C=C(C(=C2)O)C=O)OC1=O)O", "inchi_key": "IHYVHXNAQASRMF-UHFFFAOYSA-N", "chemical_class": "Simple coumarins", "natural_source": "Pestalotiopsis versicolor", "total_molweight": "220.18", "clogp": "1.143", "clogs": "-2.055", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "1", "polar_surface_area": "83.83" }, { "name": "Peucedanol", "pubchem_id": "15296614", "cdb_id": "CDB0804", "molecular_formula": "C14H16O5", "smiles": "CC(C)(O)[C@@H](O)CC1=C(O)C=C2OC(=O)C=CC2=C1", "inchi_key": "WRTWKAQFZYXAEJ-LBPRGKRZSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Antiaris toxicana", "total_molweight": "264.276", "clogp": "1.157", "clogs": "-2.428", "h_acceptors": "5", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "86.99" }, { "name": "5,7-Dimethoxy-6-(3-Methylbutyl)-Coumarin", "pubchem_id": "90655370", "cdb_id": "CDB0805", "molecular_formula": "C16H20O4", "smiles": "CC(C)CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC", "inchi_key": "CKUPAJFPLMPMSM-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "276.331", "clogp": "3.244", "clogs": "-3.609", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "44.76" }, { "name": "Hydramicromelin D", "pubchem_id": "102584164", "cdb_id": "CDB0806", "molecular_formula": "C15H14O7", "smiles": "CC1(C(C(OC1=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC)O)O", "inchi_key": "XSUHWPFITUMCFA-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Apiaceae and the Rutaceae plant families", "total_molweight": "306.269", "clogp": "-0.1424", "clogs": "-2.15", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "2", "polar_surface_area": "102.29" }, { "name": "Micromelin", "pubchem_id": "73230", "cdb_id": "CDB0807", "molecular_formula": "C15H12O6", "smiles": "CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC", "inchi_key": "VIORQNDMAWQQCV-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum integerrimum", "total_molweight": "288.254", "clogp": "0.412", "clogs": "-2.631", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "74.36" }, { "name": "5,7-Dimethoxy-8-(3-Methylbutyl)-Coumarin", "pubchem_id": "90655371", "cdb_id": "CDB0808", "molecular_formula": "C16H20O4", "smiles": "CC(C)CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC", "inchi_key": "APANCZNGWGZFCL-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "276.331", "clogp": "3.244", "clogs": "-3.609", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "44.76" }, { "name": "8-(3-Ethoxy-2-Hydroxy-3-Methylbutyl)-5,7-Dimethoxycoumarin", "pubchem_id": "118737347", "cdb_id": "CDB0809", "molecular_formula": "C18H24O6", "smiles": "CCOC(C)(C)[C@@H](O)CC1=C2OC(=O)C=CC2=C(OC)C=C1OC", "inchi_key": "VLSPUKODWJUOMJ-HNNXBMFYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Toddalia asiatica", "total_molweight": "336.383", "clogp": "2.1969", "clogs": "-3.188", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "7", "polar_surface_area": "74.22" }, { "name": "Integerrimelin", "pubchem_id": "102584165", "cdb_id": "CDB0810", "molecular_formula": "C19H22O8", "smiles": "CC1(C(COC1=O)OC(C)(C)C(CC2=C(C=CC3=C2OC(=O)C=C3)O)O)O", "inchi_key": "MVDZRRJNPJVSRY-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Apiaceae and the Rutaceae plant families", "total_molweight": "378.376", "clogp": "0.5143", "clogs": "-2.663", "h_acceptors": "8", "h_donors": "3", "rotatable_bonds": "5", "polar_surface_area": "122.52" }, { "name": "Kimcuongin", "pubchem_id": "102141971", "cdb_id": "CDB0811", "molecular_formula": "C20H20O6", "smiles": "CC(=CC(=O)OC(=C(C)C)C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C", "inchi_key": "VALIYXXMXXVKDP-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Murraya paniculata", "total_molweight": "356.373", "clogp": "4.1425", "clogs": "-4.285", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "78.9" }, { "name": "Meranzin Hydrate", "pubchem_id": "5070783", "cdb_id": "CDB0812", "molecular_formula": "C15H18O5", "smiles": "COC1=C(C[C@H](O)C(C)(C)O)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "KGGUASRIGLRPAX-LBPRGKRZSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Cnidium monnieri", "total_molweight": "278.303", "clogp": "1.4327", "clogs": "-2.742", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "75.99" }, { "name": "7-Methoxy-8-(4-Methyl-3-Furanyl-Coumarin", "pubchem_id": "46831977", "cdb_id": "CDB0813", "molecular_formula": "C15H12O4", "smiles": "CC1=COC=C1C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "INZNSTVWSRDWLF-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum minutum", "total_molweight": "256.256", "clogp": "2.5652", "clogs": "-4.476", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "48.67" }, { "name": "Microcoumaririn", "pubchem_id": "101897656", "cdb_id": "CDB0814", "molecular_formula": "C15H12O6", "smiles": "CC1=C(C(=O)OC1O)C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "DMHGVTAPWZJYJY-CQSZACIVSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "288.254", "clogp": "0.8171", "clogs": "-2.412", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "82.06" }, { "name": "Microfalcrin)", "pubchem_id": "101897655", "cdb_id": "CDB0815", "molecular_formula": "C15H16O6", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)C(C(C(=C)CO)O)O", "inchi_key": "RRULFOJZMACTIZ-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "292.286", "clogp": "0.498", "clogs": "-2.04", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "5", "polar_surface_area": "96.22" }, { "name": "Micromarin A", "pubchem_id": "10522365", "cdb_id": "CDB0816", "molecular_formula": "C20H22O6", "smiles": "CC(C)CC(=O)OCC(=C)C1C(O1)C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "MRAPDOUDLFGIQM-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "358.389", "clogp": "3.031", "clogs": "-3.631", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "74.36" }, { "name": "Micromarin B", "pubchem_id": "10595678", "cdb_id": "CDB0817", "molecular_formula": "C20H24O7", "smiles": "CC(C)CC(=O)OCC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O", "inchi_key": "RPWASDJXFDDBFQ-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "376.404", "clogp": "2.1097", "clogs": "-3.15", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "102.29" }, { "name": "Micromarin C", "pubchem_id": "11793924", "cdb_id": "CDB0818", "molecular_formula": "C20H24O7", "smiles": "CC(C)CC(=O)OCC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O", "inchi_key": "RPWASDJXFDDBFQ-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "376.404", "clogp": "2.1097", "clogs": "-3.15", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "102.29" }, { "name": "Micromarin F", "pubchem_id": "10730037", "cdb_id": "CDB0819", "molecular_formula": "C15H16O4", "smiles": "CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)CO", "inchi_key": "NYBDJZVNEBTWCZ-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "260.288", "clogp": "2.5232", "clogs": "-2.82", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "55.76" }, { "name": "Microminutinin", "pubchem_id": "15480775", "cdb_id": "CDB0820", "molecular_formula": "C14H10O4", "smiles": "C=C1COC2C1C3=C(O2)C=CC4=C3OC(=O)C=C4", "inchi_key": "LBKZVXDBYGRCRP-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Cnidium monnieri", "total_molweight": "242.229", "clogp": "2.3564", "clogs": "-3.226", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "44.76" }, { "name": "6-Methoxymicrominutinin", "pubchem_id": "15480776", "cdb_id": "CDB0821", "molecular_formula": "C15H12O5", "smiles": "COC1=C2C(=C3C(=C1)C=CC(=O)O3)C4C(O2)OCC4=C", "inchi_key": "IDDJLWFUDAQMQK-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum minutum", "total_molweight": "272.255", "clogp": "2.2864", "clogs": "-3.244", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "53.99" }, { "name": "Wampetin", "pubchem_id": "101897657", "cdb_id": "CDB0822", "molecular_formula": "C15H14O5", "smiles": "COC1=C(C2=C(C=C1)C=CC(=O)O2)C3C(C(=C)CO3)O", "inchi_key": "NTKZVMCLJUKOBI-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "274.271", "clogp": "1.221", "clogs": "-2.521", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "64.99" }, { "name": "Micromelosidester", "pubchem_id": "51694173", "cdb_id": "CDB0823", "molecular_formula": "C20H22O6", "smiles": "CC(C)CC(=O)OC1C(OCC1=C)C2=C(C=CC3=C2OC(=O)C=C3)OC", "inchi_key": "YUGLDRNZSJJFIK-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum falcatum", "total_molweight": "358.389", "clogp": "2.8327", "clogs": "-3.631", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "71.06" }, { "name": "Murralogin", "pubchem_id": "5319957", "cdb_id": "CDB0824", "molecular_formula": "C15H14O4", "smiles": "CC(=C(C)C1=C(C=CC2=C1OC(=O)C=C2)OC)C=O", "inchi_key": "JSPFGMUFGCFXKI-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Micromelum integerrimum", "total_molweight": "258.272", "clogp": "2.2058", "clogs": "-2.857", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Murranganon", "pubchem_id": "5319956", "cdb_id": "CDB0825", "molecular_formula": "C15H16O5", "smiles": "COC1=C([C@@H](O)C(=O)C(C)C)C2=C(C=CC(=O)O2)C=C1", "inchi_key": "QPXQLCIYAJVXPH-CQSZACIVSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Saposhnikovia divaricata", "total_molweight": "276.287", "clogp": "1.1909", "clogs": "-2.695", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "72.83" }, { "name": "7-Methoxy-6,8-Bis-(2,3-Dihydroxy-3-Methylbutyl)-Coumarin", "pubchem_id": "132277201", "cdb_id": "CDB0826", "molecular_formula": "C20H28O7", "smiles": "CC(C)(C(CC1=C(C(=C2C(=C1)C=CC(=O)O2)CC(C(C)(C)O)O)OC)O)O", "inchi_key": "FEMJDPKPHJOXKQ-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Sophora interrupta", "total_molweight": "380.435", "clogp": "1.438", "clogs": "-3.096", "h_acceptors": "7", "h_donors": "4", "rotatable_bonds": "7", "polar_surface_area": "116.45" }, { "name": "Mammea C/Bb", "pubchem_id": "53324072", "cdb_id": "CDB0827", "molecular_formula": "C24H32O5", "smiles": "CCCCCC1=CC(=O)OC2=C(C(=O)[C@@H](C)CC)C(O)=C(CC=C(C)C)C(O)=C12", "inchi_key": "HHPBGHOULCFTMR-HNNXBMFYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "400.513", "clogp": "5.7226", "clogs": "-4.91", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "83.83" }, { "name": "Mammea C/Ab", "pubchem_id": "70698200", "cdb_id": "CDB0828", "molecular_formula": "C24H32O5", "smiles": "CCCCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)[C@@H](C)CC)C(O)=C12", "inchi_key": "BZYSFJMTCUKKOB-HNNXBMFYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "400.513", "clogp": "5.7226", "clogs": "-4.91", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "83.83" }, { "name": "Mammea C/Aa", "pubchem_id": "51040689", "cdb_id": "CDB0829", "molecular_formula": "C24H32O5", "smiles": "CCCCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CC(C)C)O", "inchi_key": "XLQSXCISSFNQTD-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "400.513", "clogp": "5.7226", "clogs": "-4.91", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "83.83" }, { "name": "Mammea A/Bb", "pubchem_id": "53322741", "cdb_id": "CDB0830", "molecular_formula": "C25H26O5", "smiles": "CC[C@H](C)C(=O)C1=C2OC(=O)C=C(C3=CC=CC=C3)C2=C(O)C(CC=C(C)C)=C1O", "inchi_key": "ZZRRSYITGMMRPP-HNNXBMFYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "406.476", "clogp": "5.3249", "clogs": "-5.306", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "83.83" }, { "name": "Mammea A/Bc", "pubchem_id": "15407042", "cdb_id": "CDB0831", "molecular_formula": "C24H24O5", "smiles": "CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O", "inchi_key": "GZUILQDOVCYOST-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "392.45", "clogp": "5.1066", "clogs": "-5.146", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "83.83" }, { "name": "Mammea A/Ac", "pubchem_id": "44546137", "cdb_id": "CDB0832", "molecular_formula": "C24H24O5", "smiles": "CCCC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O", "inchi_key": "NWWAVRDKPXDXSM-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "392.45", "clogp": "5.1066", "clogs": "-5.146", "h_acceptors": "5", "h_donors": "2", "rotatable_bonds": "6", "polar_surface_area": "83.83" }, { "name": "Mammea B/Ac Cyclo D", "pubchem_id": "70684457", "cdb_id": "CDB0833", "molecular_formula": "C21H24O5", "smiles": "CCCC1=CC(=O)OC2=C3C=CC(OC3=C(C(=C12)O)C(=O)CCC)(C)C", "inchi_key": "SMRSMFDNXPPPCA-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "356.417", "clogp": "3.9454", "clogs": "-4.826", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "72.83" }, { "name": "Mammea B/Bc Cyclo E", "pubchem_id": "102504551", "cdb_id": "CDB0834", "molecular_formula": "C21H26O6", "smiles": "CCCC1=CC(=O)OC2=C1C(=C3CC(C(OC3=C2C(=O)CCC)(C)C)O)O", "inchi_key": "JKOPHYFSGRCMOF-CQSZACIVSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "374.431", "clogp": "3.2571", "clogs": "-4.292", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "93.06" }, { "name": "Mammea E/Bb", "pubchem_id": "50908588", "cdb_id": "CDB0835", "molecular_formula": "C24H30O7", "smiles": "CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)C)O", "inchi_key": "CIJFRPODNXMJFU-UHFFFAOYSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea usambarensis", "total_molweight": "430.495", "clogp": "4.2766", "clogs": "-4.381", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "110.13" }, { "name": "Mammea E/Ba", "pubchem_id": "11517592", "cdb_id": "CDB0836", "molecular_formula": "C24H30O7", "smiles": "CC[C@H](OC(C)=O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O)=C12", "inchi_key": "YOWZJSSQEMLPTC-SFHVURJKSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea neurophylla", "total_molweight": "430.495", "clogp": "4.2766", "clogs": "-4.381", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "110.13" }, { "name": "Mammea F/Ba", "pubchem_id": "51040688", "cdb_id": "CDB0837", "molecular_formula": "C24H32O6", "smiles": "CCCC[C@H](O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O)=C12", "inchi_key": "KDXSRMVJFBSRCC-KRWDZBQOSA-N", "chemical_class": "Simple prenylated coumarins", "natural_source": "Mammea neurophylla", "total_molweight": "416.512", "clogp": "4.7008", "clogs": "-4.511", "h_acceptors": "6", "h_donors": "3", "rotatable_bonds": "9", "polar_surface_area": "104.06" }, { "name": "5'-Acetoxyauraptene", "pubchem_id": "5319385", "cdb_id": "CDB0838", "molecular_formula": "C21H24O5", "smiles": "CC(=O)O[C@H](C=C(C)C)CC(C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1", "inchi_key": "HBHAENAAWHAOMI-LJQANCHMSA-N", "chemical_class": "Simple geranylated coumarins", "natural_source": "Ferula gummosa", "total_molweight": "356.417", "clogp": "4.7313", "clogs": "-4.111", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "61.83" }, { "name": "Alloisoimperatorin", "pubchem_id": "5317436", "cdb_id": "CDB0839", "molecular_formula": "C16H14O4", "smiles": "CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)C", "inchi_key": "JLCROWZWGSUEMR-UHFFFAOYSA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica dahurica", "total_molweight": "270.283", "clogp": "3.6258", "clogs": "-4.172", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "2", "polar_surface_area": "59.67" }, { "name": "Byakangelicin", "pubchem_id": "10211", "cdb_id": "CDB0840", "molecular_formula": "C17H18O7", "smiles": "COC1=C2C=COC2=C(OC[C@H](O)C(C)(C)O)C2=C1C=CC(=O)O2", "inchi_key": "PKRPFNXROFUNDE-NSHDSACASA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica dahurica", "total_molweight": "334.323", "clogp": "1.4611", "clogs": "-3.716", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "98.36" }, { "name": "Heraclenol", "pubchem_id": "73253", "cdb_id": "CDB0841", "molecular_formula": "C16H16O6", "smiles": "CC(C)(O)[C@@H](O)COC1=C2OC=CC2=CC2=C1OC(=O)C=C2", "inchi_key": "FOINLJRVEBYARJ-NSHDSACASA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica dahurica", "total_molweight": "304.297", "clogp": "1.5311", "clogs": "-3.698", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "89.13" }, { "name": "Isobyakangelicin", "pubchem_id": "21826768", "cdb_id": "CDB0842", "molecular_formula": "C17H18O7", "smiles": "COC1=C2OC=CC2=C(OC[C@H](O)C(C)(C)O)C2=C1OC(=O)C=C2", "inchi_key": "MKDVKEKAKJODGJ-NSHDSACASA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica nitida", "total_molweight": "334.323", "clogp": "1.4611", "clogs": "-3.716", "h_acceptors": "7", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "98.36" }, { "name": "Oxypeucedanin", "pubchem_id": "160544", "cdb_id": "CDB0843", "molecular_formula": "C16H14O5", "smiles": "CC1(C)O[C@H]1COC1=C2C=COC2=CC2=C1C=CC(=O)O2", "inchi_key": "QTAGQHZOLRFCBU-ZDUSSCGKSA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica dahurica", "total_molweight": "286.282", "clogp": "2.1175", "clogs": "-4.179", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.2" }, { "name": "Pabularinone", "pubchem_id": "14521099", "cdb_id": "CDB0844", "molecular_formula": "C16H14O5", "smiles": "CC(C)C(=O)COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2", "inchi_key": "SVPDNNKLQWHTPC-UHFFFAOYSA-N", "chemical_class": "Simple prenylated linear furanocoumarins", "natural_source": "Angelica dahurica", "total_molweight": "286.282", "clogp": "2.3594", "clogs": "-4.199", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "65.74" }, { "name": "Clauslactone A", "pubchem_id": "10066950", "cdb_id": "CDB0845", "molecular_formula": "C19H18O7", "smiles": "CC(CC1CC(=C)C(=O)O1)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O", "inchi_key": "QOASRYFWAJXZRX-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "358.345", "clogp": "1.6389", "clogs": "-3.61", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "91.29" }, { "name": "Clauslactone B", "pubchem_id": "10407168", "cdb_id": "CDB0846", "molecular_formula": "C19H20O8", "smiles": "CC1(CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O)O", "inchi_key": "KBLZMFGBGGWQCK-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "376.36", "clogp": "0.8417", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "111.52" }, { "name": "Clauslactone D", "pubchem_id": "10023398", "cdb_id": "CDB0847", "molecular_formula": "C19H20O9", "smiles": "CC(CC1CC(C(=O)O1)(CO)O)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O", "inchi_key": "GOTGCQAKGMYEPD-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "392.359", "clogp": "-0.085", "clogs": "-2.75", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "4", "polar_surface_area": "131.75" }, { "name": "Clauslactone E", "pubchem_id": "10450031", "cdb_id": "CDB0848", "molecular_formula": "C19H18O6", "smiles": "C=C1C[C@H](CC(C)=CCOC2=C(O)C3=C(C=CC(=O)O3)C=C2)OC1=O", "inchi_key": "WWTBMZAWBGEHRW-AWEZNQCLSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "342.346", "clogp": "2.7758", "clogs": "-3.528", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "5", "polar_surface_area": "82.06" }, { "name": "Clauslactone F", "pubchem_id": "44558962", "cdb_id": "CDB0849", "molecular_formula": "C19H18O6", "smiles": "CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4CC(=C)C(=O)O4", "inchi_key": "BSQOZNKTJBOYCC-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "342.346", "clogp": "1.6907", "clogs": "-3.72", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "74.36" }, { "name": "Clauslactone J", "pubchem_id": "44558958", "cdb_id": "CDB0850", "molecular_formula": "C19H18O7", "smiles": "CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4C=C(C(=O)O4)CO", "inchi_key": "SREZIYPRWBLGDH-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "358.345", "clogp": "0.6857", "clogs": "-3.046", "h_acceptors": "7", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "94.59" }, { "name": "8-Geranyloxypsoralen", "pubchem_id": "5317564", "cdb_id": "CDB0851", "molecular_formula": "C21H22O4", "smiles": "CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C", "inchi_key": "SOVNCTNQAWWYAQ-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "338.402", "clogp": "5.7201", "clogs": "-5.259", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "48.67" }, { "name": "Indicolactone", "pubchem_id": "6439823", "cdb_id": "CDB0852", "molecular_formula": "C21H18O6", "smiles": "CC(=CCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2)C[C@H]1C=C(C)C(=O)O1", "inchi_key": "XVVBVBKVMMNZHB-INIZCTEOSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Clausena lansium", "total_molweight": "366.368", "clogp": "3.4948", "clogs": "-4.816", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "74.97" }, { "name": "Ochrocarpin A", "pubchem_id": "44559918", "cdb_id": "CDB0853", "molecular_formula": "C25H24O6", "smiles": "CC[C@H](C)C(=O)C1=C2OC(C(C)(C)O)=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "LPGFEBXRFJLODR-ZDUSSCGKSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "420.46", "clogp": "4.4296", "clogs": "-6.215", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "96.97" }, { "name": "Ochrocarpin B", "pubchem_id": "10387413", "cdb_id": "CDB0854", "molecular_formula": "C25H24O6", "smiles": "CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O", "inchi_key": "LCBIHGVAJHDTOY-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "420.46", "clogp": "4.4296", "clogs": "-6.215", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "5", "polar_surface_area": "96.97" }, { "name": "Ochrocarpin C", "pubchem_id": "11742055", "cdb_id": "CDB0855", "molecular_formula": "C24H22O6", "smiles": "CC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O", "inchi_key": "VUTHGCZKFOZRRG-UHFFFAOYSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "406.433", "clogp": "3.9752", "clogs": "-5.945", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "96.97" }, { "name": "Ochrocarpin D", "pubchem_id": "44559858", "cdb_id": "CDB0856", "molecular_formula": "C26H26O6", "smiles": "CC[C@H](C)C(=O)C1=C2OC(C(C)(C)OC)=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O", "inchi_key": "PSBCHGQXBPONOM-AWEZNQCLSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "434.486", "clogp": "4.8575", "clogs": "-6.343", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "85.97" }, { "name": "Ochrocarpin E", "pubchem_id": "10250876", "cdb_id": "CDB0857", "molecular_formula": "C24H24O6", "smiles": "CC(C)C(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(C)O)C(=CC(=O)O2)C4=CC=CC=C4", "inchi_key": "FKONHDPZVQENQZ-MRXNPFEDSA-N", "chemical_class": "Geranylated linear furanocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "408.449", "clogp": "3.5574", "clogs": "-5.118", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "93.06" }, { "name": "Ochrocarpin F", "pubchem_id": "10388861", "cdb_id": "CDB0858", "molecular_formula": "C24H30O8", "smiles": "CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C(CC)OC(=O)C)CC(O2)C(C)(C)O", "inchi_key": "VBJCSMQHVABALD-UHFFFAOYSA-N", "chemical_class": "Angular dihydrofuranocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "446.494", "clogp": "2.9635", "clogs": "-4.463", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "119.36" }, { "name": "Ochrocarpin G", "pubchem_id": "10343524", "cdb_id": "CDB0859", "molecular_formula": "C24H30O8", "smiles": "CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C(CC)OC(=O)C)CC(O2)C(C)(C)O", "inchi_key": "VBJCSMQHVABALD-UHFFFAOYSA-N", "chemical_class": "Angular dihydrofuranocoumarins", "natural_source": "Mammea neurophylla", "total_molweight": "446.494", "clogp": "2.9635", "clogs": "-4.463", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "8", "polar_surface_area": "119.36" }, { "name": "Prantschimgin (Pranchimgin)", "pubchem_id": "908164", "cdb_id": "CDB0860", "molecular_formula": "C19H20O5", "smiles": "CC(=CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C", "inchi_key": "PQCLZBCFLJVBGA-MRXNPFEDSA-N", "chemical_class": "Linear dihydrofuranocoumarins", "natural_source": "Ferulago angulata", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "Nodakenetin Tiglate", "pubchem_id": "906523", "cdb_id": "CDB0861", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3", "inchi_key": "HHNCJFKRMZDTHW-MRXNPFEDSA-N", "chemical_class": "Linear dihydrofuranocoumarins", "natural_source": "Ficus tsiangii", "total_molweight": "328.363", "clogp": "3.6087", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "61.83" }, { "name": "8-Formylalloxanthoxyletin", "pubchem_id": "122389737", "cdb_id": "CDB0862", "molecular_formula": "C16H14O5", "smiles": "CC1(C=CC2=C(O1)C3=C(C(=C2OC)C=O)OC(=O)C=C3)C", "inchi_key": "OQAIJEKTVZZQJQ-UHFFFAOYSA-N", "chemical_class": "Angular pyranocoumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "286.282", "clogp": "2.3874", "clogs": "-3.971", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "2", "polar_surface_area": "61.83" }, { "name": "Avicennol Methyl Ether", "pubchem_id": "15118771", "cdb_id": "CDB0863", "molecular_formula": "C21H24O5", "smiles": "CC1(C=CC2=C(O1)C3=C(C(=C2OC)C=CC(C)(C)OC)OC(=O)C=C3)C", "inchi_key": "DOXLEULKLKKQAR-UHFFFAOYSA-N", "chemical_class": "Angular pyranocoumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "356.417", "clogp": "3.7858", "clogs": "-4.663", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "4", "polar_surface_area": "53.99" }, { "name": "Avicennone", "pubchem_id": "122389736", "cdb_id": "CDB0864", "molecular_formula": "C19H18O5", "smiles": "CC(=O)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC", "inchi_key": "WRWUMWDYIQTDPH-UHFFFAOYSA-N", "chemical_class": "Angular pyranocoumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "326.347", "clogp": "2.9461", "clogs": "-4.477", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "5-Methoxyseselin", "pubchem_id": "290897", "cdb_id": "CDB0865", "molecular_formula": "C15H14O4", "smiles": "CC1(C=CC2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)C", "inchi_key": "ZNMRQYJUVCXNGK-UHFFFAOYSA-N", "chemical_class": "Angular pyranocoumarins", "natural_source": "Zanthoxylum avicennae", "total_molweight": "258.272", "clogp": "2.4541", "clogs": "-3.647", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Xanthoxyletin", "pubchem_id": "66548", "cdb_id": "CDB0866", "molecular_formula": "C15H14O4", "smiles": "CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C", "inchi_key": "JSJIIHRNDMLJGK-UHFFFAOYSA-N", "chemical_class": "Linear pyranocoumarins", "natural_source": "Zanthoxylum ailanthoides", "total_molweight": "258.272", "clogp": "2.4541", "clogs": "-3.647", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "1", "polar_surface_area": "44.76" }, { "name": "Praeroside II", "pubchem_id": "24066895", "cdb_id": "CDB0867", "molecular_formula": "C20H24O10", "smiles": "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C", "inchi_key": "QAUDHOGPLBDVAX-UHFFFAOYSA-N", "chemical_class": "Linear pyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "424.401", "clogp": "-0.7273", "clogs": "-2.247", "h_acceptors": "10", "h_donors": "5", "rotatable_bonds": "3", "polar_surface_area": "155.14" }, { "name": "Praeroside VI", "pubchem_id": "102353962", "cdb_id": "CDB0868", "molecular_formula": "C20H26O10", "smiles": "CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O", "inchi_key": "ZRWARFMXIZFTJY-UHFFFAOYSA-N", "chemical_class": "Linear pyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "426.416", "clogp": "-0.6801", "clogs": "-2.128", "h_acceptors": "10", "h_donors": "6", "rotatable_bonds": "6", "polar_surface_area": "166.14" }, { "name": "Praeruptorin A", "pubchem_id": "38347607", "cdb_id": "CDB0869", "molecular_formula": "C21H22O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C", "inchi_key": "XGPBRZDOJDLKOT-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "386.399", "clogp": "3.342", "clogs": "-3.803", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "88.13" }, { "name": "Praeruptorin B", "pubchem_id": "5319259", "cdb_id": "CDB0870", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C", "inchi_key": "PNTWXEIQXBRCPS-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Praeruptorin C", "pubchem_id": "5320692", "cdb_id": "CDB0871", "molecular_formula": "C24H28O7", "smiles": "CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C", "inchi_key": "UFUVJROSOIXJGR-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "428.479", "clogp": "4.4691", "clogs": "-4.503", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "88.13" }, { "name": "Praeruptorin D", "pubchem_id": "25717254", "cdb_id": "CDB0872", "molecular_formula": "C24H26O7", "smiles": "CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C", "inchi_key": "PNTWXEIQXBRCPS-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "426.463", "clogp": "4.605", "clogs": "-4.239", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "Corymbocoumarin", "pubchem_id": "", "cdb_id": "CDB0873", "molecular_formula": "C21H24O7", "smiles": "CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C", "inchi_key": "KLUTZDJBVDPOFE-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Saposhnikovia divaricata", "total_molweight": "388.415", "clogp": "3.2061", "clogs": "-4.067", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "88.13" }, { "name": "3',4'-Diisovalerylkhellactone", "pubchem_id": "44584701", "cdb_id": "CDB0874", "molecular_formula": "C24H30O7", "smiles": "CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)CC(C)C", "inchi_key": "LJYPJWICCCIAKW-UHFFFAOYSA-N", "chemical_class": "Angular dihydropyranocoumarins", "natural_source": "Saposhnikovia divaricata", "total_molweight": "430.495", "clogp": "4.3332", "clogs": "-4.767", "h_acceptors": "7", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "88.13" }, { "name": "Decursinol Angelate", "pubchem_id": "776123", "cdb_id": "CDB0875", "molecular_formula": "C19H20O5", "smiles": "CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C", "inchi_key": "AGABNGOXUSXQDD-MRXNPFEDSA-N", "chemical_class": "Linear dihydropyranocoumarins", "natural_source": "Peucedanum praeruptorum", "total_molweight": "328.363", "clogp": "3.5834", "clogs": "-3.941", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "61.83" }, { "name": "Dihydroxanthyletin", "pubchem_id": "10466390", "cdb_id": "CDB0876", "molecular_formula": "C14H14O3", "smiles": "CC1(CCC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C", "inchi_key": "OHVLVQZSSLHFMS-UHFFFAOYSA-N", "chemical_class": "Linear dihydropyranocoumarins", "natural_source": "Ficus tsiangii", "total_molweight": "230.262", "clogp": "2.6879", "clogs": "-3.494", "h_acceptors": "3", "h_donors": "0", "rotatable_bonds": "0", "polar_surface_area": "35.53" }, { "name": "Licopyranocoumarin", "pubchem_id": "122851", "cdb_id": "CDB0877", "molecular_formula": "C21H20O7", "smiles": "COC1=C2CC[C@](C)(CO)OC2=CC2=C1C=C(C1=C(O)C=C(O)C=C1)C(=O)O2", "inchi_key": "MOBCUWLJOZHPQL-OAQYLSRUSA-N", "chemical_class": "Linear dihydropyranocoumarins", "natural_source": "Glycyrrhiza uralensis", "total_molweight": "384.383", "clogp": "2.255", "clogs": "-3.37", "h_acceptors": "7", "h_donors": "3", "rotatable_bonds": "3", "polar_surface_area": "105.45" }, { "name": "Ethyl Galbanate", "pubchem_id": "102230842", "cdb_id": "CDB0878", "molecular_formula": "C26H34O5", "smiles": "CCOC(=O)CCC1C(=C(C)C)CCC(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)C", "inchi_key": "RWKFHYUFQGFKKA-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "426.551", "clogp": "5.7518", "clogs": "-5.244", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "8", "polar_surface_area": "61.83" }, { "name": "Methyl Galbanate", "pubchem_id": "7075765", "cdb_id": "CDB0879", "molecular_formula": "C25H32O5", "smiles": "CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OC", "inchi_key": "LWKZASDDSMSRFV-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "412.524", "clogp": "5.3455", "clogs": "-4.944", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "61.83" }, { "name": "Farnesiferol", "pubchem_id": "44457256", "cdb_id": "CDB0880", "molecular_formula": "C24H30O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C4CCC3(O4)C)(C)C", "inchi_key": "OCHZHKVSLMBEJP-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "382.498", "clogp": "5.0986", "clogs": "-5.119", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "44.76" }, { "name": "Farnesiferol A", "pubchem_id": "7067262", "cdb_id": "CDB0881", "molecular_formula": "C24H30O4", "smiles": "CC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "FCWYNTDTQPCVPG-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "382.498", "clogp": "4.4305", "clogs": "-5.138", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Farnesiferol B", "pubchem_id": "1779468", "cdb_id": "CDB0882", "molecular_formula": "C24H30O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(=C)CCC(C3(C)C)O", "inchi_key": "XXKXCRGLMFAXTK-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "382.498", "clogp": "5.3414", "clogs": "-4.991", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "6", "polar_surface_area": "55.76" }, { "name": "(-)-Farnesiferol C", "pubchem_id": "131750876", "cdb_id": "CDB0883", "molecular_formula": "C24H30O4", "smiles": "CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C4CCC3(O4)C)(C)C", "inchi_key": "OCHZHKVSLMBEJP-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "382.498", "clogp": "5.0986", "clogs": "-5.119", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "44.76" }, { "name": "Fnarthexol", "pubchem_id": "102138447", "cdb_id": "CDB0884", "molecular_formula": "C24H30O4", "smiles": "CC1=CCC2C(C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)CCC(C2(C)C)O", "inchi_key": "SFOGGSRHTFZOTM-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula narthex", "total_molweight": "382.498", "clogp": "4.3522", "clogs": "-4.971", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Fnarthexone", "pubchem_id": "102138446", "cdb_id": "CDB0885", "molecular_formula": "C24H26O4", "smiles": "CC1(C2C=CC(=C)C(C2(CCC1=O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C", "inchi_key": "XGQPCBYDVVIEFY-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula narthex", "total_molweight": "378.466", "clogp": "4.2988", "clogs": "-4.961", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Kamolonol Acetate", "pubchem_id": "59052605", "cdb_id": "CDB0886", "molecular_formula": "C26H32O6", "smiles": "CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)OC(=O)C", "inchi_key": "PIGAODQEDMJGTF-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "440.534", "clogp": "4.2329", "clogs": "-5.297", "h_acceptors": "6", "h_donors": "0", "rotatable_bonds": "5", "polar_surface_area": "78.9" }, { "name": "Lehmannolol", "pubchem_id": "16093743", "cdb_id": "CDB0887", "molecular_formula": "C24H32O4", "smiles": "CC1CCC2(C(C(CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)O)C)C", "inchi_key": "VZHMLYJMPGDZPE-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula sinkiangensis", "total_molweight": "384.514", "clogp": "4.4567", "clogs": "-5.235", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Lehmannolone", "pubchem_id": "101418600", "cdb_id": "CDB0888", "molecular_formula": "C24H30O4", "smiles": "CC1CCC2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C", "inchi_key": "RMXJARGUSLRHBH-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula sinkiangensis", "total_molweight": "382.498", "clogp": "4.6004", "clogs": "-5.286", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "3", "polar_surface_area": "52.6" }, { "name": "Mogoltacin", "pubchem_id": "3693531", "cdb_id": "CDB0889", "molecular_formula": "C24H30O4", "smiles": "CC1=CCC2C(C(CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C", "inchi_key": "MCTDXPDDZLFJHR-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula gummosa", "total_molweight": "382.498", "clogp": "4.3522", "clogs": "-4.971", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "55.76" }, { "name": "Sanandajin", "pubchem_id": "101584242", "cdb_id": "CDB0890", "molecular_formula": "C39H52O5", "smiles": "CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OCC(C)C4CC=C(C5C4CC(=C)CC5)C", "inchi_key": "QTJLADRPIPVHJI-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula pseudalliacea", "total_molweight": "600.837", "clogp": "9.1059", "clogs": "-7.905", "h_acceptors": "5", "h_donors": "0", "rotatable_bonds": "10", "polar_surface_area": "61.83" }, { "name": "Sinkianone)", "pubchem_id": "101418599", "cdb_id": "CDB0891", "molecular_formula": "C24H30O4", "smiles": "CC1CCC(=O)C(C1(C)CCC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C)C", "inchi_key": "XHCZZRPXSCDUOQ-UHFFFAOYSA-N", "chemical_class": "Sesquiterpenyl coumarins", "natural_source": "Ferula sinkiangensis", "total_molweight": "382.498", "clogp": "5.5113", "clogs": "-5.139", "h_acceptors": "4", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "52.6" }, { "name": "Edgeworoside A", "pubchem_id": "45360264", "cdb_id": "CDB0892", "molecular_formula": "C33H24O13", "smiles": "CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C=CC(=O)O3)C4=C(C=CC5=C4OC(=O)C(=C5)OC6=CC7=C(C=C6)C=CC(=O)O7)O)O)O)O", "inchi_key": "IKMYHRZEPWIULH-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Edgeworthia chrysantha", "total_molweight": "628.541", "clogp": "2.5238", "clogs": "-7.153", "h_acceptors": "13", "h_donors": "4", "rotatable_bonds": "5", "polar_surface_area": "187.51" }, { "name": "Dahuribirin D", "pubchem_id": "101117858", "cdb_id": "CDB0893", "molecular_formula": "C32H28O10", "smiles": "CC1(C(O1)COC2=C3C=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C", "inchi_key": "ZQFRUXRHVIYIEM-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "572.564", "clogp": "5.3103", "clogs": "-7.828", "h_acceptors": "10", "h_donors": "0", "rotatable_bonds": "6", "polar_surface_area": "111.26" }, { "name": "Dahuribirin E", "pubchem_id": "101117859", "cdb_id": "CDB0894", "molecular_formula": "C32H30O11", "smiles": "CC1(C(OC2(O1)C=CC3=C(O2)C=C4C(=C3OCC(C(C)(C)O)O)C=CO4)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C", "inchi_key": "JYGBUNBAQUBPQH-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "590.579", "clogp": "4.7239", "clogs": "-7.347", "h_acceptors": "11", "h_donors": "2", "rotatable_bonds": "7", "polar_surface_area": "139.19" }, { "name": "Dahuribirin C", "pubchem_id": "10974049", "cdb_id": "CDB0895", "molecular_formula": "C33H30O11", "smiles": "CC1(C(O1)COC2=C3C(=C(C4=C2OC=C4)OC)C=CC5(O3)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C", "inchi_key": "RRTKMJLCDXUEAE-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "602.59", "clogp": "5.2403", "clogs": "-7.846", "h_acceptors": "11", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "120.49" }, { "name": "Dahuribirin G", "pubchem_id": "10985146", "cdb_id": "CDB0896", "molecular_formula": "C34H34O13", "smiles": "CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)OC(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)C(C)(C)O", "inchi_key": "XHOJVUSXFWDYQT-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "650.631", "clogp": "3.7059", "clogs": "-7.383", "h_acceptors": "13", "h_donors": "2", "rotatable_bonds": "12", "polar_surface_area": "165.49" }, { "name": "Dahuribirin A", "pubchem_id": "11017376", "cdb_id": "CDB0897", "molecular_formula": "C33H30O10", "smiles": "CC(=CCOC1=C2C(=CC3=C1OC4(C=C3)OC(C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C=CO2)C", "inchi_key": "HCKXEUGWKJVWHW-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "586.591", "clogp": "6.6711", "clogs": "-7.95", "h_acceptors": "10", "h_donors": "0", "rotatable_bonds": "7", "polar_surface_area": "107.96" }, { "name": "Dahuribirin F", "pubchem_id": "11050454", "cdb_id": "CDB0898", "molecular_formula": "C34H32O12", "smiles": "CC(=C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)OC(C)(C)C(COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)O", "inchi_key": "JXAVUIQDQXFQNF-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "632.616", "clogp": "4.768", "clogs": "-7.736", "h_acceptors": "12", "h_donors": "1", "rotatable_bonds": "12", "polar_surface_area": "145.26" }, { "name": "Dahuribirin B", "pubchem_id": "10886819", "cdb_id": "CDB0899", "molecular_formula": "C34H34O13", "smiles": "CC1(C(OC2(O1)C=CC3=C(C4=C(C(=C3O2)OCC(C(C)(C)O)O)OC=C4)OC)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C", "inchi_key": "WTXFYLVSVHJEKX-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "650.631", "clogp": "4.5839", "clogs": "-7.383", "h_acceptors": "13", "h_donors": "2", "rotatable_bonds": "9", "polar_surface_area": "157.65" }, { "name": "8'-Epi-Cleomiscosin A", "pubchem_id": "11200016", "cdb_id": "CDB0900", "molecular_formula": "C20H18O8", "smiles": "COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O", "inchi_key": "OCBGWPJNUZMLCA-UHFFFAOYSA-N", "chemical_class": "Oligomeric coumarins", "natural_source": "Angelica dahurica", "total_molweight": "386.355", "clogp": "1.9047", "clogs": "-3.257", "h_acceptors": "8", "h_donors": "2", "rotatable_bonds": "4", "polar_surface_area": "103.68" }, { "name": "Ethyl (E)-3-((3S,4S)-3-Butyryl-6,7-Dihydroxy-2-Oxochroman-4-Yl)-2-Hydroxy-4-Oxohept-2-Enoate", "pubchem_id": "132280277", "cdb_id": "CDB0901", "molecular_formula": "C22H26O9", "smiles": "CCCC(=O)C1C(C2=CC(=C(C=C2OC1=O)O)O)C(=C(C(=O)OCC)O)C(=O)CCC", "inchi_key": "HMJDWEDAYDGEBV-UHFFFAOYSA-N", "chemical_class": "Miscellaneous coumarins", "natural_source": "Euphorbia wallichii", "total_molweight": "434.439", "clogp": "3.1927", "clogs": "-3.365", "h_acceptors": "9", "h_donors": "3", "rotatable_bonds": "10", "polar_surface_area": "147.43" }, { "name": "Exotine A", "pubchem_id": "122208055", "cdb_id": "CDB0902", "molecular_formula": "C28H27NO3", "smiles": "CC1=CC(C2=C(C(C1)C=C(C)C)C3=CC=CC=C3N2)C4=C(C=CC5=C4OC(=O)C=C5)OC", "inchi_key": "REZQAJQPFFQDSY-UHFFFAOYSA-N", "chemical_class": "Miscellaneous coumarins", "natural_source": "Murraya exotica", "total_molweight": "425.526", "clogp": "6.0702", "clogs": "-6.148", "h_acceptors": "4", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "51.32" }, { "name": "Exotine B", "pubchem_id": "122208056", "cdb_id": "CDB0903", "molecular_formula": "C29H29NO4", "smiles": "CC1=CC(C2=C(C(C1)C=C(C)C)C3=CC=CC=C3N2)C4=C(C=C(C5=C4OC(=O)C=C5)OC)OC", "inchi_key": "AMVDJIOHTCIXCX-UHFFFAOYSA-N", "chemical_class": "Miscellaneous coumarins", "natural_source": "Murraya exotica", "total_molweight": "455.552", "clogp": "6.0002", "clogs": "-6.166", "h_acceptors": "5", "h_donors": "1", "rotatable_bonds": "4", "polar_surface_area": "60.55" }, { "name": "Herpetolide A", "pubchem_id": "24813534", "cdb_id": "CDB0904", "molecular_formula": "C16H14O6", "smiles": "COC1=CC(=C2C3=CC(=C(C=C3C(=O)OC2=C1)O)OC)CO", "inchi_key": "QFMFJEWJLZEZLH-UHFFFAOYSA-N", "chemical_class": "Miscellaneous coumarins", "natural_source": "Herpetospermum caudigerum", "total_molweight": "302.281", "clogp": "1.9065", "clogs": "-3.71", "h_acceptors": "6", "h_donors": "2", "rotatable_bonds": "3", "polar_surface_area": "85.22" }, { "name": "Herpetolide B", "pubchem_id": "24813535", "cdb_id": "CDB0905", "molecular_formula": "C16H12O6", "smiles": "COC1=CC(=C2C3=CC(=C(C=C3C(=O)OC2=C1)O)OC)C=O", "inchi_key": "HAQBTDDAPNUETN-UHFFFAOYSA-N", "chemical_class": "Miscellaneous coumarins", "natural_source": "Herpetospermum caudigerum", "total_molweight": "300.265", "clogp": "2.4371", "clogs": "-4.15", "h_acceptors": "6", "h_donors": "1", "rotatable_bonds": "3", "polar_surface_area": "82.06" } ]