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Name |
Cannabidiol
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Molecular Formula | C21H30O2 | |
IUPAC Name* |
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
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SMILES |
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
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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
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InChIKey |
QHMBSVQNZZTUGM-ZWKOTPCHSA-N
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Synonyms |
cannabidiol; 13956-29-1; (-)-Cannabidiol; (-)-trans-Cannabidiol; Epidiolex; CBD; (-)-CBD; GWP42003-P; Cannabidiol [USAN]; (-)-trans-2-p-Mentha-1,8-dien-3-yl-5-pentylresorcinol; delta1(2)-trans-Cannabidiol; CARDIOLRX; 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol; 19GBJ60SN5; CHEMBL190461; 3556-78-3; .delta.1(2)-trans-Cannabidiol; CHEBI:69478; BTX-1204; BTX-1503; GWP42003; GWP-42003-P; GWP-42003; 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; C21H30O2; 1,3-Benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)-; 2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol; (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol; 2-[(1R,6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol; (-)-Cannabidiol (CBD); cannabidiolum; UNII-19GBJ60SN5; 1,3-benzenediol, 2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-; 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-; P0T; Cannabidiol (7CI); (+/-)-Cannabidiol; CANNABIDIOL [MI]; CANNABIDIOL [INN]; Cannabidiol (USAN/INN); D1(2)-trans-Cannabidiol; CANNABIDIOL [INCI]; CANNABIDIOL [MART.]; CANNABIDIOL [USP-RS]; CANNABIDIOL [WHO-DD]; (-)-Cannabidiol (Synthetic); SCHEMBL119679; GTPL4150; ZYN002; 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; Delta(1(2))-trans-cannabidiol; CANNABIDIOL [ORANGE BOOK]; DTXSID00871959; DTXSID301038839; ZINC4097406; BDBM50121429; BDBM50318484; HB2785; AKOS032948358; DB09061; NCGC00386518-01; (-)-Cannabidiol 1.0 mg/ml in Methanol; AC-34022; DB-093531; Sativex (CBD + THC, fixed-dose oral spray); C07578; D10915; 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-, (+-)-; Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)- (8CI); 1,3-Benzenediol, 2-(4-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, trans-; 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-(4-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol trans-; 2-(6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol (Cannabidiol); 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
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CAS | 13956-29-1 | |
PubChem CID | 644019 | |
ChEMBL ID | CHEMBL190461 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 314.5 | ALogp: | 6.5 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 23 | QED Weighted: | 0.503 |
Caco-2 Permeability: | -4.826 | MDCK Permeability: | 0.00001870 |
Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.023 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.999 |
30% Bioavailability (F30%): | 0.999 |
Blood-Brain-Barrier Penetration (BBB): | 0.242 | Plasma Protein Binding (PPB): | 99.01% |
Volume Distribution (VD): | 7.628 | Fu: | 1.15% |
CYP1A2-inhibitor: | 0.902 | CYP1A2-substrate: | 0.935 |
CYP2C19-inhibitor: | 0.952 | CYP2C19-substrate: | 0.835 |
CYP2C9-inhibitor: | 0.852 | CYP2C9-substrate: | 0.97 |
CYP2D6-inhibitor: | 0.851 | CYP2D6-substrate: | 0.601 |
CYP3A4-inhibitor: | 0.682 | CYP3A4-substrate: | 0.307 |
Clearance (CL): | 5.382 | Half-life (T1/2): | 0.137 |
hERG Blockers: | 0.127 | Human Hepatotoxicity (H-HT): | 0.461 |
Drug-inuced Liver Injury (DILI): | 0.168 | AMES Toxicity: | 0.059 |
Rat Oral Acute Toxicity: | 0.385 | Maximum Recommended Daily Dose: | 0.966 |
Skin Sensitization: | 0.896 | Carcinogencity: | 0.071 |
Eye Corrosion: | 0.009 | Eye Irritation: | 0.854 |
Respiratory Toxicity: | 0.891 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000955 | 0.429 | D0O1UZ | 1.000 | ||||
ENC004536 | 0.376 | D0P1FO | 0.588 | ||||
ENC004248 | 0.342 | D0L7AS | 0.317 | ||||
ENC002062 | 0.322 | D06KYN | 0.243 | ||||
ENC004665 | 0.319 | D0T7OW | 0.240 | ||||
ENC004625 | 0.312 | D0Y6KO | 0.239 | ||||
ENC000863 | 0.309 | D0U3YB | 0.230 | ||||
ENC002935 | 0.297 | D04VKS | 0.227 | ||||
ENC004535 | 0.293 | D0J7RK | 0.225 | ||||
ENC004818 | 0.292 | D07VBA | 0.223 |