[ { "name": "(-)-Quebrachitol", "identifier": "CID:12300199", "adb_id": "ADB001", "smiles": "COC1[C@H](O)C(O)C([C@@H]([C@@H]1O)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "194.182", "clogp": "-2.6327", "clogs": "0.116", "h_acceptors": "6", "h_donors": "5", "polar_surface_area": "110.38", "molecular_formula": "C7H14O6", "inchi_key": "DSCFFEYYQKSRSV-DQOOPODHSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Tea extract", "identifier": "CID:11980943", "adb_id": "ADB002", "smiles": "OC1C(COC(=O)c2cc(O)c(c(c2)O)O)OC(C(C1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O.CN1C(=O)C2N(C)C=NC2N(C1=O)C.Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "1122.95", "clogp": "0.0531", "clogs": "-1.825", "h_acceptors": "18", "h_donors": "11", "polar_surface_area": "310.66", "molecular_formula": "C8H12N4O2.C27H24O18.C15H14O6", "inchi_key": "NIEGILROZYGXMJ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2,4-Dihydroxycinnamic acid", "identifier": "CID:446611", "adb_id": "ADB003", "smiles": "OC(=O)/C=C/c1ccc(cc1O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "180.159", "clogp": "0.7825", "clogs": "-1.407", "h_acceptors": "4", "h_donors": "3", "polar_surface_area": "77.76", "molecular_formula": "C9H8O4", "inchi_key": "HGEFWFBFQKWVMY-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "3-Hydroxycoumarin", "identifier": "CID:13650", "adb_id": "ADB004", "smiles": "O=c1oc2ccccc2cc1O", "natural_source": "Artemisia abrotanum", "total_molweight": "162.144", "clogp": "0.9976", "clogs": "-2.301", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C9H6O3", "inchi_key": "MJKVTPMWOKAVMS-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "3-O-caffeoyl-D-quinic acid", "identifier": "CID:1794426", "adb_id": "ADB005", "smiles": "O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "353.302", "clogp": "-2.8445", "clogs": "-1.496", "h_acceptors": "9", "h_donors": "5", "polar_surface_area": "167.58", "molecular_formula": "C16H17O9", "inchi_key": "CWVRJTMFETXNAD-NCZKRNLISA-M", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "adenine", "identifier": "CID:190", "adb_id": "ADB006", "smiles": "Nc1ncnc2c1[nH]cn2", "natural_source": "Artemisia abrotanum", "total_molweight": "135.13", "clogp": "-0.347", "clogs": "-2.269", "h_acceptors": "5", "h_donors": "2", "polar_surface_area": "80.48", "molecular_formula": "C5H5N5", "inchi_key": "GFFGJBXGBJISGV-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "adenosine", "identifier": "CID:60961", "adb_id": "ADB007", "smiles": "OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N", "natural_source": "Artemisia abrotanum", "total_molweight": "267.244", "clogp": "-1.7396", "clogs": "-2.325", "h_acceptors": "9", "h_donors": "4", "polar_surface_area": "139.54", "molecular_formula": "C10H13N5O4", "inchi_key": "OIRDTQYFTABQOQ-XJCFNFQFSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Calycanthoside", "identifier": "CID:5318566", "adb_id": "ADB008", "smiles": "OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "384.336", "clogp": "-0.9776", "clogs": "-1.996", "h_acceptors": "10", "h_donors": "4", "polar_surface_area": "144.14", "molecular_formula": "C17H20O10", "inchi_key": "IKUQEFGEUOOPGY-OYUDGZIASA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "CHOLINE CHLORIDE", "identifier": "CID:6209", "adb_id": "ADB009", "smiles": "OCC[N+](C)(C)C.[Cl-]", "natural_source": "Artemisia abrotanum", "total_molweight": "139.625", "clogp": "-3.5938", "clogs": "0.665", "h_acceptors": "2", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "Cl.C5H14NO", "inchi_key": "SGMZJAMFUVOLNK-UHFFFAOYSA-M", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "guanine", "identifier": "CID:764", "adb_id": "ADB010", "smiles": "C1=NC2=C(N1)C(=O)NC(=N2)N", "natural_source": "Artemisia abrotanum", "total_molweight": "151.129", "clogp": "", "clogs": "", "h_acceptors": "", "h_donors": "", "polar_surface_area": "", "molecular_formula": "C5H5N5O", "inchi_key": "UYTPUPDQBNUYGX-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Isofraxidin", "identifier": "CID:5318565", "adb_id": "ADB011", "smiles": "COc1c(O)c(OC)cc2c1oc(=O)cc2", "natural_source": "Artemisia abrotanum", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "polar_surface_area": "64.99", "molecular_formula": "C11H10O5", "inchi_key": "HOEVRHHMDJKUMZ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "scopoletin", "identifier": "CID:5280460", "adb_id": "ADB012", "smiles": "COc1cc2ccc(=O)oc2cc1O", "natural_source": "Artemisia abrotanum", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "55.76", "molecular_formula": "C10H8O4", "inchi_key": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Scopolin", "identifier": "CID:439514", "adb_id": "ADB013", "smiles": "OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "354.31", "clogp": "-0.9076", "clogs": "-1.978", "h_acceptors": "9", "h_donors": "4", "polar_surface_area": "134.91", "molecular_formula": "C16H18O9", "inchi_key": "SGTCGCCQZOUMJJ-DPZJBDQQSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "uric acid", "identifier": "CID:1175", "adb_id": "ADB014", "smiles": "�O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O", "natural_source": "Artemisia abrotanum", "total_molweight": "168.112", "clogp": "-1.208", "clogs": "-2.98", "h_acceptors": "7", "h_donors": "4", "polar_surface_area": "99.33", "molecular_formula": "C5H4N4O3", "inchi_key": "LEHOTFFKMJEONL-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Vitamin P", "identifier": "CID:24832108", "adb_id": "ADB015", "smiles": "Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O", "natural_source": "Artemisia abrotanum", "total_molweight": "610.519", "clogp": "-1.2573", "clogs": "-2.398", "h_acceptors": "16", "h_donors": "10", "polar_surface_area": "265.52", "molecular_formula": "C27H30O16", "inchi_key": "IKGXIBQEEMLURG-ZAOVRDDHSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Absinthin", "identifier": "CID:442138", "adb_id": "ADB016", "smiles": "�C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)", "natural_source": "Artemisia absinthium", "total_molweight": "496.642", "clogp": "2.9039", "clogs": "-4.881", "h_acceptors": "6", "h_donors": "2", "polar_surface_area": "93.06", "molecular_formula": "C30H40O6", "inchi_key": "PZHWYURJZAPXAN-AZZSOBJZSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:978-0-387-70637-5" }, { "name": "ACHILLICIN", "identifier": "CASID:71616-00-7", "adb_id": "ADB017", "smiles": "CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C", "natural_source": "Artemisia absinthium", "total_molweight": "306.357", "clogp": "1.4729", "clogs": "-2.56", "h_acceptors": "5", "h_donors": "1", "polar_surface_area": "72.83", "molecular_formula": "C17H22O5", "inchi_key": "ZPTLTKQKVWFFNY-NGHUGOKISA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "alpha,beta-Thujone", "identifier": "CID:10931629", "adb_id": "ADB018", "smiles": "O=C1C[C@]2([C@@H](C1C)C2)C(C)C", "natural_source": "Artemisia absinthium", "total_molweight": "152.236", "clogp": "2.1785", "clogs": "-2.435", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H16O", "inchi_key": "USMNOWBWPHYOEA-CFGJQEBVSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:978-0-387-70637-5,�PMID:15896935,�PMID:21988529,�PMID:28472675" }, { "name": "Anabsin", "identifier": "CID:15945690", "adb_id": "ADB019", "smiles": "CC1C(=O)OC2[C@H]1CC[C@](C1C2=C(C)C2C1C1C3C42[C@H]2OC(=O)[C@H](C2CC[C@@]3(O[C@@]4([C@@H]1O)C)C)C)(C)O", "natural_source": "Artemisia absinthium", "total_molweight": "512.641", "clogp": "1.8873", "clogs": "-4.777", "h_acceptors": "7", "h_donors": "2", "polar_surface_area": "102.29", "molecular_formula": "C30H40O7", "inchi_key": "OVZIMEDUADJHPN-LMMKITJGSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "anabsinthin", "identifier": "CID:44558930", "adb_id": "ADB020", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4(C1)C)C)C)(C)O", "natural_source": "Artemisia absinthium", "total_molweight": "496.642", "clogp": "2.7394", "clogs": "-5.176", "h_acceptors": "6", "h_donors": "1", "polar_surface_area": "82.06", "molecular_formula": "C30H40O6", "inchi_key": "XDKZYFZYOVAAKJ-QMSUMFIDSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:978-0-387-70637-5" }, { "name": "Arabsin", "identifier": "CID:101596915", "adb_id": "ADB021", "smiles": "C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@H](C)C(=O)C[C@H]1O)C", "natural_source": "Artemisia absinthium", "total_molweight": "266.336", "clogp": "1.2036", "clogs": "-2.833", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C15H22O4", "inchi_key": "YRFWEPYMRLGVBZ-XTFLLQPZSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artabin", "identifier": "CID:90471461", "adb_id": "ADB022", "smiles": "C/C/1=C/C[C@H](O)/C(=C[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C", "natural_source": "Artemisia absinthium", "total_molweight": "250.337", "clogp": "3.1877", "clogs": "-2.77", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C15H22O3", "inchi_key": "RLHPCSSGTQNSJN-MQYQWHSLSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artabsin", "identifier": "CID:442146", "adb_id": "ADB023", "smiles": "O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O", "natural_source": "Artemisia absinthium", "total_molweight": "248.321", "clogp": "1.8404", "clogs": "-2.549", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C15H20O3", "inchi_key": "BXBCLQRTBGRRDB-VWFLFCASSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:978-0-387-70637-5" }, { "name": "artabsinolide A", "identifier": "CASID:82078-63-5", "adb_id": "ADB024", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C1=C2[C@](C)(O)CC1=O)(C)O", "natural_source": "Artemisia absinthium", "total_molweight": "280.319", "clogp": "0.4131", "clogs": "-2.015", "h_acceptors": "5", "h_donors": "2", "polar_surface_area": "83.83", "molecular_formula": "C15H20O5", "inchi_key": "ZSOYDVICJGNUTP-PCYISMBMSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemetin", "identifier": "CID:5320351", "adb_id": "ADB025", "smiles": "COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC", "natural_source": "Artemisia absinthium", "total_molweight": "388.371", "clogp": "2.6752", "clogs": "-3.579", "h_acceptors": "8", "h_donors": "1", "polar_surface_area": "92.68", "molecular_formula": "C20H20O8", "inchi_key": "RIGYMJVFEJNCKD-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "azulene", "identifier": "CID:9231", "adb_id": "ADB026", "smiles": "c1ccc2c(cc1)ccc2", "natural_source": "Artemisia absinthium", "total_molweight": "128.174", "clogp": "1.9462", "clogs": "-1.884", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H8", "inchi_key": "CUFNKYGDVFVPHO-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Azulene, 7-ethyl-3,6-dihydro-1,4-dimethyl-", "identifier": "CID:71349359", "adb_id": "ADB027", "smiles": "CCC1=CC2=C(C(=CC1)C)CC=C2C", "natural_source": "Artemisia absinthium", "total_molweight": "186.297", "clogp": "3.9966", "clogs": "-2.754", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C14H18", "inchi_key": "NVMJWYJTLVURAS-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "eupatin", "identifier": "CASID:19587-65-6", "adb_id": "ADB028", "smiles": "COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)O", "natural_source": "Artemisia absinthium", "total_molweight": "360.317", "clogp": "1.9716", "clogs": "-3.137", "h_acceptors": "8", "h_donors": "3", "polar_surface_area": "114.68", "molecular_formula": "C18H16O8", "inchi_key": "ZZEQOHMDRQUMMH-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Lignans machilin F", "identifier": "CID:13844301", "adb_id": "ADB029", "smiles": "COc1cc(ccc1O)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2", "natural_source": "Artemisia absinthium", "total_molweight": "342.39", "clogp": "3.8127", "clogs": "-3.932", "h_acceptors": "5", "h_donors": "1", "polar_surface_area": "57.15", "molecular_formula": "C20H22O5", "inchi_key": "JPDORDSJPIKURD-RWLOKEPNSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": ".alpha.-Bergamotol", "identifier": "CID:91749656", "adb_id": "ADB030", "smiles": "OC/C(=C/CC[C@]1(C)C2CC=C(C1C2)C)/C", "natural_source": "Artemisia annua", "total_molweight": "220.355", "clogp": "3.9661", "clogs": "-2.988", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C15H24O", "inchi_key": "JGINTSAQGRHGMG-YMAMQOFZSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:9780415272124" }, { "name": "2,3-Dehydro-1,8-cineole", "identifier": "CID:523035", "adb_id": "ADB031", "smiles": "CC12CCC(C=C1)C(O2)(C)C", "natural_source": "Artemisia annua", "total_molweight": "152.236", "clogp": "1.8341", "clogs": "-2.253", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H16O", "inchi_key": "LOOYOTLEOHYYOV-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:9780415272124" }, { "name": "3,3,6-Trimethylhepta-1,5-dien-4-ol", "identifier": "CID:100197", "adb_id": "ADB032", "smiles": "C=CC(C)(C)[C@H](O)C=C(C)C", "natural_source": "Artemisia annua", "total_molweight": "154.252", "clogp": "3.1802", "clogs": "-2.107", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H18O", "inchi_key": "WPPVSYVQAKQNJK-SECBINFHSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "3,5-Dihydroxy-7,3',4',5'-tetramethoxyflavone", "identifier": "CID:44259639", "adb_id": "ADB033", "smiles": "COc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(OC)c(c(c1)OC)OC", "natural_source": "Artemisia annua", "total_molweight": "374.344", "clogp": "2.2473", "clogs": "-3.451", "h_acceptors": "8", "h_donors": "2", "polar_surface_area": "103.68", "molecular_formula": "C19H18O8", "inchi_key": "XNIAWIUYUMBOBR-UHFFFAOYSA-N", "references": "DOI:10.1002/ffj.2730070315,�DOI:10.15482/USDA.ADC/1239279" }, { "name": "6-methoxykaempferol", "identifier": "CID:5377945", "adb_id": "ADB034", "smiles": "COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O", "natural_source": "Artemisia annua", "total_molweight": "316.264", "clogp": "1.7659", "clogs": "-2.805", "h_acceptors": "7", "h_donors": "4", "polar_surface_area": "116.45", "molecular_formula": "C16H12O7", "inchi_key": "OGQSUSFDBWGFFJ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "6-Methylhepta-3,5-dien-2-one", "identifier": "CID:5370101", "adb_id": "ADB035", "smiles": "CC(=C/C=C/C(=O)C)C", "natural_source": "Artemisia annua", "total_molweight": "124.182", "clogp": "2.2982", "clogs": "-1.654", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C8H12O", "inchi_key": "KSKXSFZGARKWOW-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Axillarin", "identifier": "CHEMSPIDER:4444922", "adb_id": "ADB036", "smiles": "COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC", "natural_source": "Artemisia annua", "total_molweight": "346.29", "clogp": "1.8481", "clogs": "-2.637", "h_acceptors": "8", "h_donors": "4", "polar_surface_area": "125.68", "molecular_formula": "C17H14O8", "inchi_key": "KIGVXRGRNLQNNI-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "CHEMBL1684147", "identifier": "CID:52918154", "adb_id": "ADB037", "smiles": "Cc1oc2cc(O)c(c(c2c(=O)c1)O)O", "natural_source": "Artemisia annua", "total_molweight": "208.169", "clogp": "1.0411", "clogs": "-2.026", "h_acceptors": "5", "h_donors": "3", "polar_surface_area": "86.99", "molecular_formula": "C10H8O5", "inchi_key": "HEVICQKVVHUFCP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:9780415272124" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB038", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia annua", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Isofraxidin", "identifier": "CID:5318565", "adb_id": "ADB039", "smiles": "COc1c(O)c(OC)cc2c1oc(=O)cc2", "natural_source": "Artemisia annua", "total_molweight": "222.195", "clogp": "1.0117", "clogs": "-2.11", "h_acceptors": "5", "h_donors": "1", "polar_surface_area": "64.99", "molecular_formula": "C11H10O5", "inchi_key": "HOEVRHHMDJKUMZ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:9780415272124" }, { "name": "Pinocarvone", "identifier": "CID:121719", "adb_id": "ADB040", "smiles": "C=C1C(=O)CC2CC1C2(C)C", "natural_source": "Artemisia annua", "total_molweight": "150.22", "clogp": "2.0909", "clogs": "-2.338", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H14O", "inchi_key": "TZDMGBLPGZXHJI-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Phytosterols", "identifier": "CID:12303662", "adb_id": "ADB041", "smiles": "CC[C@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C", "natural_source": "Artemisia capillaris", "total_molweight": "414.715", "clogp": "7.8552", "clogs": "-6.669", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C29H50O", "inchi_key": "KZJWDPNRJALLNS-ZYMAIBADSA-N", "references": "PMID:15706895" }, { "name": "UNII-0V56HXQ8N5", "identifier": "CID:12303902", "adb_id": "ADB042", "smiles": "CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=CC3)C)C)C", "natural_source": "Artemisia capillaris", "total_molweight": "204.356", "clogp": "3.9811", "clogs": "-3.625", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "VLXDPFLIRFYIME-XLWJZTARSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "(+)-endo-beta-bergamotene", "identifier": "CID:12300073", "adb_id": "ADB043", "smiles": "CC(=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2)C", "natural_source": "Artemisia capillaris", "total_molweight": "204.356", "clogp": "4.9711", "clogs": "-3.662", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "DGZBGCMPRYFWFF-KKUMJFAQSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "(1S,2R,4S)-(-)-Bornyl acetate", "identifier": "CID:442460", "adb_id": "ADB044", "smiles": "CC(=O)O[C@@H]1CC2C(C1(C)CC2)(C)C", "natural_source": "Artemisia capillaris", "total_molweight": "196.289", "clogp": "2.5202", "clogs": "-2.811", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C12H20O2", "inchi_key": "KGEKLUUHTZCSIP-SQLBVSGCSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "3-Carene", "identifier": "CID:26049", "adb_id": "ADB045", "smiles": "CC1=CCC2C(C1)C2(C)C", "natural_source": "Artemisia capillaris", "total_molweight": "136.237", "clogp": "2.721", "clogs": "-2.519", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "BQOFWKZOCNGFEC-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279,�PMID:21366060" }, { "name": "3-O-caffeoyl-D-quinic acid", "identifier": "CID:1794426", "adb_id": "ADB046", "smiles": "O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)[O-])/C=C/c1ccc(c(c1)O)O", "natural_source": "Artemisia capillaris", "total_molweight": "353.302", "clogp": "-2.8445", "clogs": "-1.496", "h_acceptors": "9", "h_donors": "5", "polar_surface_area": "167.58", "molecular_formula": "C16H17O9", "inchi_key": "CWVRJTMFETXNAD-NCZKRNLISA-M", "references": "PMID:6242383" }, { "name": "5-Phenyl-1,3-pentadiyne", "identifier": "CID:587245", "adb_id": "ADB047", "smiles": "C#CC#CCc1ccccc1", "natural_source": "Artemisia capillaris", "total_molweight": "140.185", "clogp": "2.581", "clogs": "-4.629", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C11H8", "inchi_key": "ZZGANZXITREHOP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "6-Methoxyluteolin", "identifier": "CID:5317284", "adb_id": "ADB048", "smiles": "COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O", "natural_source": "Artemisia capillaris", "total_molweight": "316.264", "clogp": "1.92", "clogs": "-2.578", "h_acceptors": "7", "h_donors": "4", "polar_surface_area": "116.45", "molecular_formula": "C16H12O7", "inchi_key": "FHHSEFRSDKWJKJ-UHFFFAOYSA-N", "references": "PMID:15719683" }, { "name": "Agropyrene", "identifier": "CID:3083613", "adb_id": "ADB049", "smiles": "CC#CC#CCc1ccccc1", "natural_source": "Artemisia capillaris", "total_molweight": "154.211", "clogp": "3.5011", "clogs": "-6.491", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C12H10", "inchi_key": "WXQYRBLGGSLJHA-UHFFFAOYSA-N", "references": "PMID:15729631,�PMID:21366060" }, { "name": "alpha-Humulene", "identifier": "CID:5281520", "adb_id": "ADB050", "smiles": "C/C/1=CCC(C)(C)/C=C/C/C(=C/CC1)/C", "natural_source": "Artemisia capillaris", "total_molweight": "204.356", "clogp": "6.2387", "clogs": "-3.401", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "FAMPSKZZVDUYOS-RTGYOGOESA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "BETA-PINENE", "identifier": "CID:14896", "adb_id": "ADB051", "smiles": "C=C1CCC2CC1C2(C)C", "natural_source": "Artemisia capillaris", "total_molweight": "136.237", "clogp": "2.7993", "clogs": "-2.686", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "WTARULDDTDQWMU-UHFFFAOYSA-N", "references": "PMID:15729631,�PMID:21366060" }, { "name": "Capillartemisin B", "identifier": "CID:6439716", "adb_id": "ADB052", "smiles": "OC/C(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)/C", "natural_source": "Artemisia capillaris", "total_molweight": "316.396", "clogp": "4.2465", "clogs": "-3.074", "h_acceptors": "4", "h_donors": "3", "polar_surface_area": "77.76", "molecular_formula": "C19H24O4", "inchi_key": "HEFPIIHDRLNTDN-UHFFFAOYSA-N", "references": "PMID:15706895" }, { "name": "Cirsilineol", "identifier": "CID:162464", "adb_id": "ADB053", "smiles": "COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O", "natural_source": "Artemisia capillaris", "total_molweight": "344.318", "clogp": "2.4714", "clogs": "-3.206", "h_acceptors": "7", "h_donors": "2", "polar_surface_area": "94.45", "molecular_formula": "C18H16O7", "inchi_key": "VKOSQMWSWLZQPA-UHFFFAOYSA-N", "references": "PMID:12774401" }, { "name": "Cirsimaritin", "identifier": "CID:188323", "adb_id": "ADB054", "smiles": "COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O", "natural_source": "Artemisia capillaris", "total_molweight": "314.292", "clogp": "2.5414", "clogs": "-3.188", "h_acceptors": "6", "h_donors": "2", "polar_surface_area": "85.22", "molecular_formula": "C17H14O6", "inchi_key": "ZIIAJIWLQUVGHB-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Demethoxycapillarisin", "identifier": "CID:5316511", "adb_id": "ADB055", "smiles": "Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O", "natural_source": "Artemisia capillaris", "total_molweight": "286.238", "clogp": "2.5075", "clogs": "-4.218", "h_acceptors": "6", "h_donors": "3", "polar_surface_area": "96.22", "molecular_formula": "C15H10O6", "inchi_key": "UBSCDKPKWHYZNX-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Dipentene", "identifier": "CID:22311", "adb_id": "ADB056", "smiles": "�CC1=CCC(CC1)C(=C)C", "natural_source": "Artemisia capillaris", "total_molweight": "136.237", "clogp": "3.3614", "clogs": "-2.539", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "XMGQYMWWDOXHJM-JTQLQIEISA-N", "references": "PMID:21366060" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB057", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia capillaris", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "eugenol", "identifier": "CID:3314", "adb_id": "ADB058", "smiles": "C=CCc1ccc(c(c1)OC)O", "natural_source": "Artemisia capillaris", "total_molweight": "164.203", "clogp": "2.2723", "clogs": "-2.05", "h_acceptors": "2", "h_donors": "1", "polar_surface_area": "29.46", "molecular_formula": "C10H12O2", "inchi_key": "RRAFCDWBNXTKKO-UHFFFAOYSA-N", "references": "PMID:11440075" }, { "name": "isoquercitin", "identifier": "CID:10813969", "adb_id": "ADB059", "smiles": "OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O", "natural_source": "Artemisia capillaris", "total_molweight": "464.378", "clogp": "-0.3469", "clogs": "-2.191", "h_acceptors": "12", "h_donors": "8", "polar_surface_area": "206.6", "molecular_formula": "C21H20O12", "inchi_key": "OVSQVDMCBVZWGM-UZVAKFGASA-N", "references": "PMID:15719683" }, { "name": "Kumatakenin", "identifier": "CID:5318869", "adb_id": "ADB060", "smiles": "COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O", "natural_source": "Artemisia capillaris", "total_molweight": "314.292", "clogp": "2.5395", "clogs": "-3.229", "h_acceptors": "6", "h_donors": "2", "polar_surface_area": "85.22", "molecular_formula": "C17H14O6", "inchi_key": "BJBUTJQYZDYRMJ-UHFFFAOYSA-N", "references": "PMID:15706895" }, { "name": "MYRCENE", "identifier": "CID:31253", "adb_id": "ADB061", "smiles": "C=CC(=C)CCC=C(C)C", "natural_source": "Artemisia capillaris", "total_molweight": "136.237", "clogp": "4.2932", "clogs": "-2.502", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "UAHWPYUMFXYFJY-UHFFFAOYSA-N", "references": "PMID:21366060" }, { "name": "Oplodiol", "identifier": "CID:12313756", "adb_id": "ADB062", "smiles": "CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C", "natural_source": "Artemisia capillaris", "total_molweight": "238.369", "clogp": "2.7442", "clogs": "-2.91", "h_acceptors": "2", "h_donors": "2", "polar_surface_area": "40.46", "molecular_formula": "C15H26O2", "inchi_key": "SOZSXJHFVBBAOY-BARDWOONSA-N", "references": "PMID:11440075" }, { "name": "Pectolinarigenin", "identifier": "CID:5320438", "adb_id": "ADB063", "smiles": "COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O", "natural_source": "Artemisia capillaris", "total_molweight": "314.292", "clogp": "2.5414", "clogs": "-3.188", "h_acceptors": "6", "h_donors": "2", "polar_surface_area": "85.22", "molecular_formula": "C17H14O6", "inchi_key": "GPQLHGCIAUEJQK-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Pedalitin", "identifier": "CID:31161", "adb_id": "ADB064", "smiles": "COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O", "natural_source": "Artemisia capillaris", "total_molweight": "316.264", "clogp": "1.92", "clogs": "-2.578", "h_acceptors": "7", "h_donors": "4", "polar_surface_area": "116.45", "molecular_formula": "C16H12O7", "inchi_key": "QWUHUBDKQQPMQG-UHFFFAOYSA-N", "references": "PMID:15719683" }, { "name": "phenylephrine", "identifier": "CID:6041", "adb_id": "ADB065", "smiles": "CNC[C@@H](c1cccc(c1)O)O", "natural_source": "Artemisia capillaris", "total_molweight": "167.207", "clogp": "0.0303", "clogs": "-0.76", "h_acceptors": "3", "h_donors": "3", "polar_surface_area": "52.49", "molecular_formula": "C9H13NO2", "inchi_key": "SONNWYBIRXJNDC-VIFPVBQESA-N", "references": "PMID:1830846" }, { "name": "Sabandin;1,4-Benzoquinone", "identifier": "CID:46226658", "adb_id": "ADB066", "smiles": "COc1c2OCOc2c(c2c1ccc(=O)o2)OC", "natural_source": "Artemisia capillaris", "total_molweight": "250.205", "clogp": "1.4688", "clogs": "-3.117", "h_acceptors": "6", "h_donors": "0", "polar_surface_area": "63.22", "molecular_formula": "C12H10O6", "inchi_key": "LDCAQGBKMDSYGC-UHFFFAOYSA-N", "references": "PMID:12674134" }, { "name": "Scoparone", "identifier": "CID:8417", "adb_id": "ADB067", "smiles": "COc1cc2oc(=O)ccc2cc1OC", "natural_source": "Artemisia capillaris", "total_molweight": "206.196", "clogp": "1.3574", "clogs": "-2.406", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "44.76", "molecular_formula": "C11H10O4", "inchi_key": "GUAFOGOEJLSQBT-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279,�PMID:15706895,�PMID:1830846,�PMID:2630096,�PMID:4663246" }, { "name": "vanillin", "identifier": "CID:1183", "adb_id": "ADB068", "smiles": "COc1cc(C=O)ccc1O", "natural_source": "Artemisia capillaris", "total_molweight": "152.149", "clogp": "1.1772", "clogs": "-1.662", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C8H8O3", "inchi_key": "MWOOGOJBHIARFG-UHFFFAOYSA-N", "references": "PMID:11440075" }, { "name": "Tea extract", "identifier": "CID:11980943", "adb_id": "ADB069", "smiles": "OC1C(COC(=O)c2cc(O)c(c(c2)O)O)OC(C(C1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O.CN1C(=O)C2N(C)C=NC2N(C1=O)C.Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O", "natural_source": "Artemisia cina", "total_molweight": "1122.95", "clogp": "0.0531", "clogs": "-1.825", "h_acceptors": "18", "h_donors": "11", "polar_surface_area": "310.66", "molecular_formula": "C8H12N4O2.C27H24O18.C15H14O6", "inchi_key": "NIEGILROZYGXMJ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": ".alpha.-Santonin", "identifier": "CID:736052", "adb_id": "ADB070", "smiles": "C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C2=C(C)C(=O)C=C1)C", "natural_source": "Artemisia cina", "total_molweight": "246.305", "clogp": "1.8467", "clogs": "-2.704", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C15H18O3", "inchi_key": "XJHDMGJURBVLLE-KAKFMGRLSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "3-Carene", "identifier": "CID:26049", "adb_id": "ADB071", "smiles": "CC1=CCC2C(C1)C2(C)C", "natural_source": "Artemisia cina", "total_molweight": "136.237", "clogp": "2.721", "clogs": "-2.519", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "BQOFWKZOCNGFEC-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "ALPHA-TERPINENE", "identifier": "CID:7462", "adb_id": "ADB072", "smiles": "CC1=CC=C(CC1)C(C)C", "natural_source": "Artemisia cina", "total_molweight": "136.237", "clogp": "3.0543", "clogs": "-2.372", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "YHQGMYUVUMAZJR-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "alpha-TERPINEOL", "identifier": "CID:17100", "adb_id": "ADB073", "smiles": "CC1=CC[C@@H](C(C)(C)O)CC1", "natural_source": "Artemisia cina", "total_molweight": "154.252", "clogp": "2.2993", "clogs": "-2.186", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H18O", "inchi_key": "WUOACPNHFRMFPN-SECBINFHSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemisin", "identifier": "CID:621620", "adb_id": "ADB074", "smiles": "OC1CC2(C)C=CC(=O)C(=C2C2C1C(C)C(=O)O2)C", "natural_source": "Artemisia cina", "total_molweight": "262.304", "clogp": "0.9946", "clogs": "-2.305", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C15H18O4", "inchi_key": "LUHMMHZLDLBAKX-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemisin", "identifier": "CID:65030", "adb_id": "ADB075", "smiles": "O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C", "natural_source": "Artemisia cina", "total_molweight": "262.304", "clogp": "0.9946", "clogs": "-2.305", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C15H18O4", "inchi_key": "LUHMMHZLDLBAKX-OXDNQEBSSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "betaine", "identifier": "CID:247", "adb_id": "ADB076", "smiles": "[O-]C(=O)C[N+](C)(C)C", "natural_source": "Artemisia cina", "total_molweight": "117.147", "clogp": "-6.0194", "clogs": "0.683", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "40.13", "molecular_formula": "C5H11NO2", "inchi_key": "KWIUHFFTVRNATP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "CARVACROL", "identifier": "CID:10364", "adb_id": "ADB077", "smiles": "CC(c1ccc(c(c1)O)C)C", "natural_source": "Artemisia cina", "total_molweight": "150.22", "clogp": "2.8448", "clogs": "-2.535", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H14O", "inchi_key": "RECUKUPTGUEGMW-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "CHOLINE CHLORIDE", "identifier": "CID:6209", "adb_id": "ADB078", "smiles": "OCC[N+](C)(C)C.[Cl-]", "natural_source": "Artemisia cina", "total_molweight": "139.625", "clogp": "-3.5938", "clogs": "0.665", "h_acceptors": "2", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "Cl.C5H14NO", "inchi_key": "SGMZJAMFUVOLNK-UHFFFAOYSA-M", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB079", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia cina", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "santonin", "identifier": "CID:221071", "adb_id": "ADB080", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C", "natural_source": "Artemisia cina", "total_molweight": "246.305", "clogp": "1.8467", "clogs": "-2.704", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C15H18O3", "inchi_key": "XJHDMGJURBVLLE-OMCHNSJMSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "CID 12300199", "identifier": "CID:12300199", "adb_id": "ADB081", "smiles": "COC1[C@H](O)C(O)C([C@@H]([C@@H]1O)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "194.182", "clogp": "-2.6327", "clogs": "0.116", "h_acceptors": "6", "h_donors": "5", "polar_surface_area": "110.38", "molecular_formula": "C7H14O6", "inchi_key": "DSCFFEYYQKSRSV-DQOOPODHSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "1-Oxo-1h-2-Benzopyran-3-Carboxaldehydes", "identifier": "CID:12582097", "adb_id": "ADB082", "smiles": "O=Cc1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "174.155", "clogp": "0.8135", "clogs": "-2.657", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C10H6O3", "inchi_key": "ALHVSADYXQWYJH-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "10-hydroxynerol", "identifier": "CID:13619433", "adb_id": "ADB083", "smiles": "OC/C=C(/CC/C=C(CO)/C)C", "natural_source": "Artemisia dracunculus", "total_molweight": "170.251", "clogp": "2.5586", "clogs": "-1.382", "h_acceptors": "2", "h_donors": "2", "polar_surface_area": "40.46", "molecular_formula": "C10H18O2", "inchi_key": "PREUOUJFXMCMSJ-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2-Carboxy-D-arabinitol", "identifier": "CID:439944", "adb_id": "ADB084", "smiles": "OC[C@H]([C@H]([C@@](C(=O)O)(CO)O)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "196.154", "clogp": "-3.4741", "clogs": "0.833", "h_acceptors": "7", "h_donors": "6", "polar_surface_area": "138.45", "molecular_formula": "C6H12O7", "inchi_key": "XONDRGRALZTVKD-ZMIZWQJLSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2-HEPTANONE", "identifier": "CID:8051", "adb_id": "ADB085", "smiles": "CCCCCC(=O)C", "natural_source": "Artemisia dracunculus", "total_molweight": "114.187", "clogp": "2.1962", "clogs": "-1.986", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C7H14O", "inchi_key": "CATSNJVOTSVZJV-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2,4'-dihydroxy-4-methoxydihydrochalcone", "identifier": "CID:14157883", "adb_id": "ADB086", "smiles": "COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O", "natural_source": "Artemisia dracunculus", "total_molweight": "272.299", "clogp": "2.6657", "clogs": "-3.131", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C16H16O4", "inchi_key": "RORZHTZYZDZJKG-UHFFFAOYSA-N", "references": "PMID:17848630" }, { "name": "2,6-Di-tert-butyl-4-methylphenol", "identifier": "CID:31404", "adb_id": "ADB087", "smiles": "Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C", "natural_source": "Artemisia dracunculus", "total_molweight": "220.355", "clogp": "4.8216", "clogs": "-3.984", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C15H24O", "inchi_key": "NLZUEZXRPGMBCV-UHFFFAOYSA-N", "references": "PMID:16302761" }, { "name": "3-Butylisocoumarin", "identifier": "CID:10899690", "adb_id": "ADB088", "smiles": "�CCCCc1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "202.252", "clogp": "3.3157", "clogs": "-3.759", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C13H14O2", "inchi_key": "YBZYVRHAWKKYNO-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "3-Hydroxycoumarin", "identifier": "CID:13650", "adb_id": "ADB089", "smiles": "O=c1oc2ccccc2cc1O", "natural_source": "Artemisia dracunculus", "total_molweight": "162.144", "clogp": "0.9976", "clogs": "-2.301", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C9H6O3", "inchi_key": "MJKVTPMWOKAVMS-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "3'-Hydroxycorfin", "identifier": "CID:11229631", "adb_id": "ADB090", "smiles": "C[C@H](O)C#CC1=CC2=CC=CC=C2C(=O)O1", "natural_source": "Artemisia dracunculus", "total_molweight": "214.219", "clogp": "1.9261", "clogs": "-5.006", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C13H10O3", "inchi_key": "XNVUGJDBKZLVPX-VIFPVBQESA-N", "references": "PMID:14738379" }, { "name": "4-Hydroxy-6,7-dimethylcoumarin", "identifier": "CID:54682088", "adb_id": "ADB091", "smiles": "O=c1cc(O)c2c(o1)cc(c(c2)C)C", "natural_source": "Artemisia dracunculus", "total_molweight": "190.197", "clogp": "1.803", "clogs": "-2.591", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C11H10O3", "inchi_key": "AYHZQBMBPNZPEY-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "4-METHOXYBENZYL ALCOHOL", "identifier": "CID:7738", "adb_id": "ADB092", "smiles": "OCc1ccc(cc1)OC", "natural_source": "Artemisia dracunculus", "total_molweight": "138.165", "clogp": "0.9923", "clogs": "-1.518", "h_acceptors": "2", "h_donors": "1", "polar_surface_area": "29.46", "molecular_formula": "C8H10O2", "inchi_key": "MSHFRERJPWKJFX-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "4-Methoxycinnamaldehyde", "identifier": "CID:641294", "adb_id": "ADB093", "smiles": "COc1ccc(cc1)/C=C/C=O", "natural_source": "Artemisia dracunculus", "total_molweight": "162.187", "clogp": "1.5412", "clogs": "-2.25", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C10H10O2", "inchi_key": "AXCXHFKZHDEKTP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "5-Phenyl-1,3-pentadiyne", "identifier": "CID:587245", "adb_id": "ADB094", "smiles": "�C#CC#CCc1ccccc1", "natural_source": "Artemisia dracunculus", "total_molweight": "140.185", "clogp": "2.581", "clogs": "-4.629", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C11H8", "inchi_key": "ZZGANZXITREHOP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "5,7-DIHYDROXY-4-METHYLCOUMARIN", "identifier": "CID:5354284", "adb_id": "ADB095", "smiles": "Oc1cc(O)c2c(c1)oc(=O)cc2C", "natural_source": "Artemisia dracunculus", "total_molweight": "192.17", "clogp": "0.8842", "clogs": "-1.507", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C10H8O4", "inchi_key": "QNVWGEJMXOQQPM-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "6-Methoxymellein", "identifier": "CID:83412", "adb_id": "ADB096", "smiles": "COC1=CC(O)=C2C(=O)O[C@@H](C)CC2=C1", "natural_source": "Artemisia dracunculus", "total_molweight": "208.212", "clogp": "1.3483", "clogs": "-2.206", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "55.76", "molecular_formula": "C11H12O4", "inchi_key": "AIFNAMVERSBWPS-LURJTMIESA-N", "references": "PMID:14738379" }, { "name": "6,7-Dimethoxy-4-methylcoumarin", "identifier": "CID:77966", "adb_id": "ADB097", "smiles": "CC1=CC(=O)OC2=CC(=C(C=C12)OC)OC", "natural_source": "Artemisia dracunculus", "total_molweight": "220.223", "clogp": "1.4356", "clogs": "-2.135", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "44.76", "molecular_formula": "C12H12O4", "inchi_key": "GBYDSYPGGDKWGZ-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "7-Methoxycoumarin", "identifier": "CID:10748", "adb_id": "ADB098", "smiles": "�COc1ccc2c(c1)oc(=O)cc2", "natural_source": "Artemisia dracunculus", "total_molweight": "176.171", "clogp": "1.4274", "clogs": "-2.388", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "35.53", "molecular_formula": "C10H8O3", "inchi_key": "LIIALPBMIOVAHH-UHFFFAOYSA-N", "references": "PMID:19127719,�PMID:25076224,�PMID:26982075" }, { "name": "8-Acetyl-7-hydroxycoumarin", "identifier": "CID:5411574", "adb_id": "ADB099", "smiles": "O=c1ccc2c(o1)c(C(=O)C)c(cc2)O", "natural_source": "Artemisia dracunculus", "total_molweight": "204.181", "clogp": "1.0229", "clogs": "-2.758", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C11H8O4", "inchi_key": "XWYMACPLPPQCHC-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "8-hydroxyartemidin", "identifier": "CID:44575586", "adb_id": "ADB100", "smiles": "CC/C=C/c1cc2cccc(c2c(=O)o1)O", "natural_source": "Artemisia dracunculus", "total_molweight": "216.235", "clogp": "2.7178", "clogs": "-3.235", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C13H12O3", "inchi_key": "KIVJBPPONQCANS-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "8-hydroxycapillarin", "identifier": "CID:44575587", "adb_id": "ADB101", "smiles": "CC#CCc1cc2cccc(c2c(=O)o1)O", "natural_source": "Artemisia dracunculus", "total_molweight": "214.219", "clogp": "2.6022", "clogs": "-5.109", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C13H10O3", "inchi_key": "GWACCTLVSACUOC-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "Agropyrene", "identifier": "CID:3083613", "adb_id": "ADB102", "smiles": "CC#CC#CCc1ccccc1", "natural_source": "Artemisia dracunculus", "total_molweight": "154.211", "clogp": "3.5011", "clogs": "-6.491", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C12H10", "inchi_key": "WXQYRBLGGSLJHA-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemidin", "identifier": "CID:5945155", "adb_id": "ADB103", "smiles": "�CC/C=C/c1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "200.236", "clogp": "3.0635", "clogs": "-3.531", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C13H12O2", "inchi_key": "DHKBMMCQVXFEJY-UHFFFAOYSA-N", "references": "DOI:10.1002/ffj.2730070315,�DOI:10.15482/USDA.ADC/1239279,�PMID:14738379" }, { "name": "artemidinol", "identifier": "CID:23264915", "adb_id": "ADB104", "smiles": "CC/C=C/c1oc(=O)c2c(c1)c(O)ccc2", "natural_source": "Artemisia dracunculus", "total_molweight": "216.235", "clogp": "2.7178", "clogs": "-3.235", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C13H12O3", "inchi_key": "QBZHMYUXUVZDQT-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "BENOMYL", "identifier": "CID:28780", "adb_id": "ADB105", "smiles": "CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2", "natural_source": "Artemisia dracunculus", "total_molweight": "290.322", "clogp": "2.8242", "clogs": "-3.893", "h_acceptors": "7", "h_donors": "2", "polar_surface_area": "85.25", "molecular_formula": "C14H18N4O3", "inchi_key": "RIOXQFHNBCKOKP-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "Capillarin", "identifier": "CID:3083811", "adb_id": "ADB106", "smiles": "CC#CCc1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "198.22", "clogp": "2.9479", "clogs": "-5.405", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C13H10O2", "inchi_key": "KUJLPCYCQICVRM-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "capillarin isovalerate", "identifier": "CID:11289514", "adb_id": "ADB107", "smiles": "CC(CC(=O)OCC#CCc1cc2ccccc2c(=O)o1)C", "natural_source": "Artemisia dracunculus", "total_molweight": "298.337", "clogp": "3.6329", "clogs": "-6.008", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "52.6", "molecular_formula": "C18H18O4", "inchi_key": "VOVINARUPGPNJR-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "Capillin", "identifier": "CID:10321", "adb_id": "ADB108", "smiles": "CC#CC#CC(=O)c1ccccc1", "natural_source": "Artemisia dracunculus", "total_molweight": "168.195", "clogp": "2.6128", "clogs": "-6.672", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C12H8O", "inchi_key": "RAZOKRUZEQERLH-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "corfin", "identifier": "CID:11344623", "adb_id": "ADB109", "smiles": "CCC#Cc1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "198.22", "clogp": "2.9479", "clogs": "-5.405", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C13H10O2", "inchi_key": "HXCUAJOYXLPFND-UHFFFAOYSA-N", "references": "PMID:14738379" }, { "name": "daphnetin", "identifier": "CID:5280569", "adb_id": "ADB110", "smiles": "O=c1ccc2c(o1)c(O)c(cc2)O", "natural_source": "Artemisia dracunculus", "total_molweight": "178.143", "clogp": "0.806", "clogs": "-1.778", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C9H6O4", "inchi_key": "ATEFPOUAMCWAQS-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "Demethoxycapillarisin", "identifier": "CID:5316511", "adb_id": "ADB111", "smiles": "Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "286.238", "clogp": "2.5075", "clogs": "-4.218", "h_acceptors": "6", "h_donors": "3", "polar_surface_area": "96.22", "molecular_formula": "C15H10O6", "inchi_key": "UBSCDKPKWHYZNX-UHFFFAOYSA-N", "references": "PMID:17848630,�PMID:21798321" }, { "name": "Dipentene", "identifier": "CID:22311", "adb_id": "ADB112", "smiles": "�CC1=CCC(CC1)C(=C)C", "natural_source": "Artemisia dracunculus", "total_molweight": "136.237", "clogp": "3.3614", "clogs": "-2.539", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "XMGQYMWWDOXHJM-JTQLQIEISA-N", "references": "PMID:16302761" }, { "name": "Esculetin", "identifier": "CID:5281416", "adb_id": "ADB113", "smiles": "O=c1ccc2c(o1)cc(c(c2)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "178.143", "clogp": "0.806", "clogs": "-1.778", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C9H6O4", "inchi_key": "ILEDWLMCKZNDJK-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "Estragole", "identifier": "CID:8815", "adb_id": "ADB114", "smiles": "COc1ccc(cc1)CC=C", "natural_source": "Artemisia dracunculus", "total_molweight": "148.204", "clogp": "2.618", "clogs": "-2.346", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H12O", "inchi_key": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "references": "PMID:10843599,�PMID:21953838,�PMID:27761422" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB115", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia dracunculus", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "F 1375", "identifier": "CID:197836", "adb_id": "ADB116", "smiles": "OC(=O)c1ccccc1Cc1cc2ccccc2c(=O)o1", "natural_source": "Artemisia dracunculus", "total_molweight": "280.278", "clogp": "2.8795", "clogs": "-4.097", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C17H12O4", "inchi_key": "GCFOLLWPQAGLCM-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Isobutyramide", "identifier": "CID:68424", "adb_id": "ADB117", "smiles": "CC(C)C(=O)N", "natural_source": "Artemisia dracunculus", "total_molweight": "87.1215", "clogp": "-0.0242", "clogs": "-0.965", "h_acceptors": "2", "h_donors": "1", "polar_surface_area": "43.09", "molecular_formula": "C4H9NO", "inchi_key": "WFKAJVHLWXSISD-UHFFFAOYSA-N", "references": "PMID:22738981" }, { "name": "Isoferulic acid", "identifier": "CID:736186", "adb_id": "ADB118", "smiles": "COc1ccc(cc1O)/C=C/C(=O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "194.185", "clogp": "1.0582", "clogs": "-1.721", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C10H10O4", "inchi_key": "QURCVMIEKCOAJU-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Isoscopoletin", "identifier": "CID:69894", "adb_id": "ADB119", "smiles": "COC1=C(C=C2C=CC(=O)OC2=C1)O", "natural_source": "Artemisia dracunculus", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "55.76", "molecular_formula": "C10H8O4", "inchi_key": "SYTYLPHCLSSCOJ-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "LY294002", "identifier": "CID:3973", "adb_id": "ADB120", "smiles": "O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1", "natural_source": "Artemisia dracunculus", "total_molweight": "307.348", "clogp": "3.4476", "clogs": "-5.432", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "38.77", "molecular_formula": "C19H17NO3", "inchi_key": "CZQHHVNHHHRRDU-UHFFFAOYSA-N", "references": "PMID:17848630" }, { "name": "methoxsalen", "identifier": "CID:4114", "adb_id": "ADB121", "smiles": "COc1c2oc(=O)ccc2cc2c1occ2", "natural_source": "Artemisia dracunculus", "total_molweight": "216.192", "clogp": "1.879", "clogs": "-3.547", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "48.67", "molecular_formula": "C12H8O4", "inchi_key": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "METHYLEUGENOL", "identifier": "CID:7127", "adb_id": "ADB122", "smiles": "C=CCc1ccc(c(c1)OC)OC", "natural_source": "Artemisia dracunculus", "total_molweight": "178.23", "clogp": "2.548", "clogs": "-2.364", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "18.46", "molecular_formula": "C11H14O2", "inchi_key": "ZYEMGPIYFIJGTP-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279,�PMID:16302761,�PMID:21953838,�PMID:27761422" }, { "name": "naringenin", "identifier": "CID:439246", "adb_id": "ADB123", "smiles": "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "272.255", "clogp": "2.1557", "clogs": "-2.64", "h_acceptors": "5", "h_donors": "3", "polar_surface_area": "86.99", "molecular_formula": "C15H12O5", "inchi_key": "FTVWIRXFELQLPI-CYBMUJFWSA-N", "references": "PMID:19127719" }, { "name": "nitrofurantoin", "identifier": "CID:6604200", "adb_id": "ADB124", "smiles": "O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-]", "natural_source": "Artemisia dracunculus", "total_molweight": "238.159", "clogp": "-0.5862", "clogs": "-3.02", "h_acceptors": "9", "h_donors": "1", "polar_surface_area": "120.73", "molecular_formula": "C8H6N4O5", "inchi_key": "NXFQHRVNIOXGAQ-UHFFFAOYSA-N", "references": "PMID:17140862" }, { "name": "Patuletin", "identifier": "CID:5281678", "adb_id": "ADB125", "smiles": "COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "332.263", "clogp": "1.4202", "clogs": "-2.509", "h_acceptors": "8", "h_donors": "5", "polar_surface_area": "136.68", "molecular_formula": "C16H12O8", "inchi_key": "JMIFIYIEXODVTO-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "Quercetagetin", "identifier": "CID:5281680", "adb_id": "ADB126", "smiles": "Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "318.236", "clogp": "1.1445", "clogs": "-2.195", "h_acceptors": "8", "h_donors": "6", "polar_surface_area": "147.68", "molecular_formula": "C15H10O8", "inchi_key": "ZVOLCUVKHLEPEV-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "quercetin", "identifier": "CID:5280343", "adb_id": "ADB127", "smiles": "Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "302.237", "clogp": "1.4902", "clogs": "-2.491", "h_acceptors": "7", "h_donors": "5", "polar_surface_area": "127.45", "molecular_formula": "C15H10O7", "inchi_key": "REFJWTPEDVJJIY-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "Rhamnocitrin", "identifier": "CID:5320946", "adb_id": "ADB128", "smiles": "COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O", "natural_source": "Artemisia dracunculus", "total_molweight": "300.265", "clogp": "2.1116", "clogs": "-3.101", "h_acceptors": "6", "h_donors": "3", "polar_surface_area": "96.22", "molecular_formula": "C16H12O6", "inchi_key": "MQSZRBPYXNEFHF-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Scoparone", "identifier": "CID:8417", "adb_id": "ADB129", "smiles": "COc1cc2oc(=O)ccc2cc1OC", "natural_source": "Artemisia dracunculus", "total_molweight": "206.196", "clogp": "1.3574", "clogs": "-2.406", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "44.76", "molecular_formula": "C11H10O4", "inchi_key": "GUAFOGOEJLSQBT-UHFFFAOYSA-N", "references": "PMID:19127719" }, { "name": "scopoletin", "identifier": "CID:5280460", "adb_id": "ADB130", "smiles": "COc1cc2ccc(=O)oc2cc1O", "natural_source": "Artemisia dracunculus", "total_molweight": "192.17", "clogp": "1.0817", "clogs": "-2.092", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "55.76", "molecular_formula": "C10H8O4", "inchi_key": "RODXRVNMMDRFIK-UHFFFAOYSA-N", "references": "PMID:19127719,�PMID:25076224" }, { "name": "Vitamin P", "identifier": "CID:24832108", "adb_id": "ADB131", "smiles": "Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O", "natural_source": "Artemisia dracunculus", "total_molweight": "610.519", "clogp": "-1.2573", "clogs": "-2.398", "h_acceptors": "16", "h_donors": "10", "polar_surface_area": "265.52", "molecular_formula": "C27H30O16", "inchi_key": "IKGXIBQEEMLURG-ZAOVRDDHSA-N", "references": "PMID:19127719" }, { "name": ".alpha.-Santonin", "identifier": "CID:736052", "adb_id": "ADB132", "smiles": "C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C2=C(C)C(=O)C=C1)C", "natural_source": "Artemisia maritima", "total_molweight": "246.305", "clogp": "1.8467", "clogs": "-2.704", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C15H18O3", "inchi_key": "XJHDMGJURBVLLE-KAKFMGRLSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "artemin", "identifier": "CID:14413453", "adb_id": "ADB133", "smiles": "O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@@]1([C@]2(O)C(=C)CC[C@H]1O)C", "natural_source": "Artemisia maritima", "total_molweight": "266.336", "clogp": "1.0624", "clogs": "-2.634", "h_acceptors": "4", "h_donors": "2", "polar_surface_area": "66.76", "molecular_formula": "C15H22O4", "inchi_key": "CJLHTKGWEUGORV-JWAKXMNJSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemisin", "identifier": "CID:65030", "adb_id": "ADB134", "smiles": "O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C", "natural_source": "Artemisia maritima", "total_molweight": "262.304", "clogp": "0.9946", "clogs": "-2.305", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "63.6", "molecular_formula": "C15H18O4", "inchi_key": "LUHMMHZLDLBAKX-OXDNQEBSSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "beta-Santonin", "identifier": "CID:237619", "adb_id": "ADB135", "smiles": "C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C", "natural_source": "Artemisia maritima", "total_molweight": "246.305", "clogp": "1.8467", "clogs": "-2.704", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C15H18O3", "inchi_key": "XJHDMGJURBVLLE-CXXVEVEQSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "cis-Hydroxydavanone", "identifier": "CID:5477854", "adb_id": "ADB136", "smiles": "C=CC1(C)CCC(O1)C(C(=O)/C=C/C(O)(C)C)C", "natural_source": "Artemisia maritima", "total_molweight": "252.353", "clogp": "2.3062", "clogs": "-2.709", "h_acceptors": "3", "h_donors": "1", "polar_surface_area": "46.53", "molecular_formula": "C15H24O3", "inchi_key": "WQUKMIHCFQFPQG-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Davanone", "identifier": "CID:6429031", "adb_id": "ADB137", "smiles": "C=C[C@@]1(C)CC[C@H](O1)C(C(=O)CC=C(C)C)C", "natural_source": "Artemisia maritima", "total_molweight": "236.354", "clogp": "3.5538", "clogs": "-3.123", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C15H24O2", "inchi_key": "FJKKZNIYYVEYOL-ZRNAQANOSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "MARITIMIN", "identifier": "CASID:81241-39-6", "adb_id": "ADB138", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@]32O[C@]3(C)CCC1=O)C", "natural_source": "Artemisia maritima", "total_molweight": "264.32", "clogp": "0.9633", "clogs": "-2.813", "h_acceptors": "4", "h_donors": "0", "polar_surface_area": "55.9", "molecular_formula": "C15H20O4", "inchi_key": "FKWYQLQOMUGIDI-CQSFIRGISA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "santonin", "identifier": "CID:221071", "adb_id": "ADB139", "smiles": "C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C", "natural_source": "Artemisia maritima", "total_molweight": "246.305", "clogp": "1.8467", "clogs": "-2.704", "h_acceptors": "3", "h_donors": "0", "polar_surface_area": "43.37", "molecular_formula": "C15H18O3", "inchi_key": "XJHDMGJURBVLLE-OMCHNSJMSA-N", "references": "DOI:10.15482/USDA.ADC/1239279, ISBN:978-0-387-70637-5" }, { "name": "(-)-Alloaromadendrene", "identifier": "CID:10899740", "adb_id": "ADB140", "smiles": "C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "3.998", "clogs": "-3.792", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "ITYNGVSTWVVPIC-MRTXSQPYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "(-)-alpha-Gurjunene", "identifier": "CID:16213731", "adb_id": "ADB141", "smiles": "C[C@@H]1CC[C@@H]2[C@H](C3=C(CCC13)C)C2(C)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "4.0906", "clogs": "-3.589", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "SPCXZDDGSGTVAW-GBYJQIJCSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2-ACETYL-5-METHYLFURAN", "identifier": "CID:14514", "adb_id": "ADB142", "smiles": "Cc1ccc(o1)C(=O)C", "natural_source": "Artemisia pallens", "total_molweight": "124.139", "clogp": "1.1174", "clogs": "-2.35", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "30.21", "molecular_formula": "C7H8O2", "inchi_key": "KEFJLCGVTHRGAH-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "2-Methyl-2,5-divinyltetrahydrofuran", "identifier": "CHEMSPIDER:28716879", "adb_id": "ADB143", "smiles": "C=CC1CCC(O1)(C)C=C", "natural_source": "Artemisia pallens", "total_molweight": "138.209", "clogp": "2.0312", "clogs": "-2.274", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C9H14O", "inchi_key": "BYXCYPBKZWWZIN-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "6-epi-.beta.-Cubebene", "identifier": "CID:6431139", "adb_id": "ADB144", "smiles": "CC([C@@H]1CCC(C23C1C2C(=C)CC3)C)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "4.0594", "clogs": "-3.792", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "FSRZGYRCMPZNJF-KNXMPVSZSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "7-epi-.alpha.-eudesmol", "identifier": "CID:6428428", "adb_id": "ADB145", "smiles": "CC1=CCC[C@]2(C1C[C@H](CC2)C(O)(C)C)C", "natural_source": "Artemisia pallens", "total_molweight": "222.37", "clogp": "3.5602", "clogs": "-3.309", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C15H26O", "inchi_key": "FCSRUSQUAVXUKK-RMTCENKZSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Artemone", "identifier": "CID:12308610", "adb_id": "ADB146", "smiles": "C=CC1(C)CCC(O1)C(C(=O)C(C=C)(C)C)C", "natural_source": "Artemisia pallens", "total_molweight": "236.354", "clogp": "3.3438", "clogs": "-3.233", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C15H24O2", "inchi_key": "GJHJZCGMDGIUKC-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "BETA-CADINENE", "identifier": "CID:10657", "adb_id": "ADB147", "smiles": "CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "4.253", "clogs": "-3.478", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "USDOQCCMRDNVAH-QLFBSQMISA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "BETA-CARYOPHYLLENE", "identifier": "CID:5281515", "adb_id": "ADB148", "smiles": "C/C/1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "5.4861", "clogs": "-3.662", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "NPNUFJAVOOONJE-ZIAGYGMSSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "beta-Maaliene", "identifier": "CID:101596917", "adb_id": "ADB149", "smiles": "�CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "4.1528", "clogs": "-3.606", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "UPGLJTCDRBIZKP-KYOSRNDESA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Bicycloelemene", "identifier": "CID:101973934", "adb_id": "ADB150", "smiles": "�C=C[C@@]1(C)CC[C@@H]2[C@H]([C@@H]1C(=C)C)C2(C)C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "4.5705", "clogs": "-3.662", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "LKQMMFFQYMYQOJ-COMQUAJESA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Bicyclogermacrene", "identifier": "CID:44583886", "adb_id": "ADB151", "smiles": "CC1=CCC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C", "natural_source": "Artemisia pallens", "total_molweight": "204.356", "clogp": "5.5318", "clogs": "-3.495", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "VPDZRSSKICPUEY-TZLNTQKWSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "Cinnamyl cinnamate", "identifier": "CID:1550890", "adb_id": "ADB152", "smiles": "O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1", "natural_source": "Artemisia pallens", "total_molweight": "264.323", "clogp": "4.0811", "clogs": "-3.967", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C18H16O2", "inchi_key": "NQBWNECTZUOWID-UHFFFAOYSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "cis-Linalool oxide, carbamate", "identifier": "CID:91752909", "adb_id": "ADB153", "smiles": "C=C[C@@]1(C)CC[C@H](O1)C(OC(=O)N)(C)C", "natural_source": "Artemisia pallens", "total_molweight": "213.276", "clogp": "1.4376", "clogs": "-2.718", "h_acceptors": "4", "h_donors": "1", "polar_surface_area": "61.55", "molecular_formula": "C11H19NO3", "inchi_key": "FMWFOHCSIFNDTM-KWQFWETISA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "cis-threo-Davanafuran", "identifier": "CID:91746618", "adb_id": "ADB154", "smiles": "C[C@H](c1ccc(o1)C)[C@@H]1CC[C@](O1)(C)C=C", "natural_source": "Artemisia pallens", "total_molweight": "220.311", "clogp": "3.2183", "clogs": "-3.618", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "22.37", "molecular_formula": "C14H20O2", "inchi_key": "RZQBBGYIEUNQIV-XBFCOCLRSA-N", "references": "DOI:10.15482/USDA.ADC/1239279" }, { "name": "(E)-.beta.-Farnesene", "identifier": "CID:10407", "adb_id": "ADB155", "smiles": "C=CC(=C)CCC=C(CCC=C(C)C)C", "natural_source": "Artemisia sieversiana", "total_molweight": "204.356", "clogp": "6.465", "clogs": "-3.478", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "JSNRRGGBADWTMC-UHFFFAOYSA-N", "references": "PMID:20730967" }, { "name": "BETA-CARYOPHYLLENE", "identifier": "CID:5281515", "adb_id": "ADB156", "smiles": "C/C/1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C", "natural_source": "Artemisia sieversiana", "total_molweight": "204.356", "clogp": "5.4861", "clogs": "-3.662", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C15H24", "inchi_key": "NPNUFJAVOOONJE-ZIAGYGMSSA-N", "references": "PMID:20730967" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB157", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia sieversiana", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "PMID:20730967" }, { "name": "Geranyl butyrate", "identifier": "CID:5355856", "adb_id": "ADB158", "smiles": "�CCCC(=O)OC/C=C(/CCC=C(C)C)C", "natural_source": "Artemisia sieversiana", "total_molweight": "224.343", "clogp": "4.8787", "clogs": "-2.839", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C14H24O2", "inchi_key": "ZSBOMYJPSRFZAL-UHFFFAOYSA-N", "references": "PMID:20730967" }, { "name": "L(-)-Borneol", "identifier": "CID:10049", "adb_id": "ADB159", "smiles": "O[C@@H]1C[C@@H]2C([C@]1(C)CC2)(C)C", "natural_source": "Artemisia sieversiana", "total_molweight": "154.252", "clogp": "2.0356", "clogs": "-2.401", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H18O", "inchi_key": "DTGKSKDOIYIVQL-NQMVMOMDSA-N", "references": "PMID:20730967" }, { "name": "(+)-alpha-phellandrene", "identifier": "CID:443160", "adb_id": "ADB160", "smiles": "CC1=CC[C@H](C=C1)C(C)C", "natural_source": "Artemisia vestita", "total_molweight": "136.237", "clogp": "2.8834", "clogs": "-2.408", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "OGLDWXZKYODSOB-SNVBAGLBSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "ALPHA-TERPINENE", "identifier": "CID:7462", "adb_id": "ADB161", "smiles": "CC1=CC=C(CC1)C(C)C", "natural_source": "Artemisia vestita", "total_molweight": "136.237", "clogp": "3.0543", "clogs": "-2.372", "h_acceptors": "0", "h_donors": "0", "polar_surface_area": "0", "molecular_formula": "C10H16", "inchi_key": "YHQGMYUVUMAZJR-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "ALPHA-TERPINYL ACETATE", "identifier": "CID:111037", "adb_id": "ADB162", "smiles": "CC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1", "natural_source": "Artemisia vestita", "total_molweight": "196.289", "clogp": "2.7839", "clogs": "-2.596", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C12H20O2", "inchi_key": "IGODOXYLBBXFDW-LLVKDONJSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "alpha,beta-Thujone", "identifier": "CID:10931629", "adb_id": "ADB163", "smiles": "O=C1C[C@]2([C@@H](C1C)C2)C(C)C", "natural_source": "Artemisia vestita", "total_molweight": "152.236", "clogp": "2.1785", "clogs": "-2.435", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H16O", "inchi_key": "USMNOWBWPHYOEA-CFGJQEBVSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Citral", "identifier": "CID:638011", "adb_id": "ADB164", "smiles": "O=C/C=C(/CCC=C(C)C)C", "natural_source": "Artemisia vestita", "total_molweight": "152.236", "clogp": "3.273", "clogs": "-2.104", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H16O", "inchi_key": "WTEVQBCEXWBHNA-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB165", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia vestita", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "iso-3-Thujyl acetate", "identifier": "CID:524251", "adb_id": "ADB166", "smiles": "CC(=O)OC1CC2(C(C1C)C2)C(C)C", "natural_source": "Artemisia vestita", "total_molweight": "196.289", "clogp": "2.5194", "clogs": "-2.794", "h_acceptors": "2", "h_donors": "0", "polar_surface_area": "26.3", "molecular_formula": "C12H20O2", "inchi_key": "RYMWIDNPMDLHRP-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "nerol", "identifier": "CID:643820", "adb_id": "ADB167", "smiles": "OC/C=C(CCC=C(C)C)/C", "natural_source": "Artemisia vestita", "total_molweight": "154.252", "clogp": "3.4853", "clogs": "-1.889", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H18O", "inchi_key": "GLZPCOQZEFWAFX-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "p-Menthan-9-ol, cis-", "identifier": "CID:346868", "adb_id": "ADB168", "smiles": "CC1CCC([C@@H](C)CO)CC1", "natural_source": "Artemisia vestita", "total_molweight": "156.268", "clogp": "2.3366", "clogs": "-2.393", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H20O", "inchi_key": "GOKHLKYATMBASR-KYHHOPLUSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Thujyl alcohol", "identifier": "CID:10550", "adb_id": "ADB169", "smiles": "OC1CC2(C(C1C)C2)C(C)C", "natural_source": "Artemisia vestita", "total_molweight": "154.252", "clogp": "2.0348", "clogs": "-2.384", "h_acceptors": "1", "h_donors": "1", "polar_surface_area": "20.23", "molecular_formula": "C10H18O", "inchi_key": "DZVXRFMREAADPP-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "alpha,beta-Thujone", "identifier": "CID:10931629", "adb_id": "ADB170", "smiles": "O=C1C[C@]2([C@@H](C1C)C2)C(C)C", "natural_source": "Artemisia vulgaris", "total_molweight": "152.236", "clogp": "2.1785", "clogs": "-2.435", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H16O", "inchi_key": "USMNOWBWPHYOEA-CFGJQEBVSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Citral", "identifier": "CID:638011", "adb_id": "ADB171", "smiles": "O=C/C=C(/CCC=C(C)C)C", "natural_source": "Artemisia vulgaris", "total_molweight": "152.236", "clogp": "3.273", "clogs": "-2.104", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "17.07", "molecular_formula": "C10H16O", "inchi_key": "WTEVQBCEXWBHNA-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" }, { "name": "Eucalyptol", "identifier": "CID:2758", "adb_id": "ADB172", "smiles": "CC12CCC(CC1)C(O2)(C)C", "natural_source": "Artemisia vulgaris", "total_molweight": "154.252", "clogp": "2.1095", "clogs": "-2.481", "h_acceptors": "1", "h_donors": "0", "polar_surface_area": "9.23", "molecular_formula": "C10H18O", "inchi_key": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "references": "ISBN:978-0-387-70637-5" } ]