Cannabidivarinic Acid
PubChem CID: 59444387
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| Compound Synonyms | Cannabidivarinic acid, 31932-13-5, Cannabidivaric acid, CBDVA, YG5ED5JUB3, Cannabidivarolic acid, UNII-YG5ED5JUB3, CHEMBL4538462, DTXSID001019167, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid, Benzoic acid, 2,4-dihydroxy-3-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-propyl-, beta-Resorcylic acid, 3-p-mentha-1,8-dien-3-yl-6-propyl-, SCHEMBL13214123, .beta.-Resorcylic acid, 3-p-mentha-1,8-dien-3-yl-6-propyl-, DTXCID101477178, BDBM50532213, FC172560, CS-0853933 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCcccO)ccc6C=O)O)))O))[C@@H]C=CC)CC[C@H]6C=C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCCC2)CC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H26O4 |
| Scaffold Graph Node Bond Level | C1=CC(c2ccccc2)CCC1 |
| Inchi Key | CZXWOKHVLNYAHI-LSDHHAIUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cannabidivarinic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, cC(=O)O, cO |
| Compound Name | Cannabidivarinic Acid |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| 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 |
| Inchi | InChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15+/m0/s1 |
| Smiles | CCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O |
| 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:Reference:ISBN:9788185042084