Cannabidiol
PubChem CID: 644019
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| Compound Synonyms | cannabidiol, 13956-29-1, (-)-Cannabidiol, (-)-trans-Cannabidiol, Epidiolex, CBD, (-)-CBD, GWP42003-P, CARDIOLRX, Cannabidiol [USAN], delta1(2)-trans-Cannabidiol, cannabidiolum, (-)-trans-2-p-Mentha-1,8-dien-3-yl-5-pentylresorcinol, UNII-19GBJ60SN5, 19GBJ60SN5, CHEBI:69478, BTX-1204, BTX-1503, GWP42003, GWP-42003-P, GWP-42003, 3556-78-3, 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol, CHEMBL190461, ZYN002, .delta.1(2)-trans-Cannabidiol, Delta(1(2))-trans-cannabidiol, DTXSID00871959, Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (-)-(E)-, 2-[1R-3-methyl-6R-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol, CANNABIDIOL (MART.), CANNABIDIOL [MART.], CANNABIDIOL (USP-RS), CANNABIDIOL [USP-RS], Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (+-)-, 1,3-Benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)-, 1,3-Benzenediol, 2-(4-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, trans-, 2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol, 2-(4-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol trans-, (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol, (-)-Cannabidiol (CBD), NanoCDB, 1,3-benzenediol, 2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, Melody Cloverstrip, 1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1R-trans)-, Epidiolex (TN), 1,3-BENZENEDIOL, 2-((1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL)-5-PENTYL-, Cannabidiol (7CI), (A+/-)-Cannabidiol, CANNABIDIOL [MI], P0T, CANNABIDIOL [INN], D1(2)-trans-Cannabidiol, 1000mg CBD daily support, 2-[(1R,6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol, 2000mg CBD daily support, CANNABIDIOL [WHO-DD], (-)-Cannabidiol (Synthetic), SCHEMBL119679, Cannabidiol (JAN/USAN/INN), GTPL4150, 2-(6-Isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol #, 2-(6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol, Cannabidiol, 1mg/ml in Methanol, 16 - Cannabidiol in supplements, CANNABIDIOL [ORANGE BOOK], N03AX24, DTXCID401436151, DTXSID301038839, leafPro CBDmed Softgels FS QP 20, 849 - Cannabidiol (CBD) in food, BDBM50121429, BDBM50318484, HB2785, AKOS032948358, leafPro CBDmed Softgels T-FS QD 20, DB09061, FC19666, NCGC00386518-01, (-)-Cannabidiol 1.0 mg/ml in Methanol, AC-34022, FS-10329, DB-093531, Sativex (CBD + THC, fixed-doseoral spray), Sativex (CBD + THC, fixed-dose oral spray), C07578, D10915, nabiximols (CBD + THC, fixed-doseoral spray), nabiximols (CBD + THC, fixed-dose oral spray), Q422917, (-)-Cannabidiol (CBD) 100 microg/mL in Methanol, (-)-Cannabidiol (CBD) 1000 microg/mL in Methanol, (-)-Cannabidiol (CBD) 250 microg/mL in Acetonitrile, (3R,4R)-2-p-mentha-1,8-dien-3-yl-5-pentylresorcinol, Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)- (8CI), 2-((1R,6R)-3-METHYL-6-(1-METHYLETHENYL)CYCLOHEX-2-ENYL)-5-PENTYLBENZENE-1,3-DIOL, 2-(3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol, 2-(6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol (Cannabidiol), 2-[(1R,6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol, CBD, 2-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl]-5-pentylbenzene-1,3-diol, 2-[3-Methyl-6-(methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol, (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro-[1,1'-biphenyl]-2,6-diol, (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol, 2-((1R,6R)-3-METHYL-6-(PROP-1-EN-2-YL)CYCLOHEX-2-EN-1-YL)-5-PENTYLBENZENE-1,3-DIOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO)ccc6)O))[C@@H]C=CC)CC[C@H]6C=C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(C2CCCCC2)CC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P20272, P47936, P21554, P34972, O08914, Q6RI86, Q9Y2T6, n.a., P22002, P04798, P97612, Q9Y4D2, Q02083, P0DTD1, P37231, Q96P20, Q99572, Q8R455, Q9ERZ8, Q4QYD9, Q9WUD2, Q8NER1, P34969, P28223, P08908, P14842, P08173, Q9H3N8, P20309, Q99720, P08913, P21918, P28566, P08588, P46098, P35348, P28221, P13945, P23975, P41595, P50406, P21917, P35368, P08912, P30536, P25100, P08172, P28222, Q01959, P07550, P35462, P47898, P11229, P14416, P35367, P31645, P25021, P28335, P35372, P41145, P21728, Q9Y5N1, P18089, Q5BJF2, P18825, P41143, P05177, Q16678, P11509, P20813, P11712, P08683, P33261, P10635, P08684, P20815, P24462, P11715 |
| Iupac Name | 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT4120, NPT1287, NPT232, NPT1603, NPT472, NPT92, NPT292, NPT145, NPT272, NPT242, NPT987, NPT223, NPT224, NPT271, NPT208, NPT1604, NPT240, NPT627, NPT212, NPT213, NPT110, NPT109, NPT4023 |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | C1=CC(c2ccccc2)CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHMBSVQNZZTUGM-ZWKOTPCHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.343 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.681 |
| Synonyms | cannabidiol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, cO |
| Compound Name | Cannabidiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.69435127826087 |
| Inchi | InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all