Cannabigerovarinic acid
PubChem CID: 59444383
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| Compound Synonyms | Cannabigerovarinic acid, 64924-07-8, CBGVA, 29M8M4ZTH4, UNII-29M8M4ZTH4, Benzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-propyl-, (E)-, Benzoic acid, 3-((2E)-3,7-dimethyl-2,6-octadien-1-yl)-2,4-dihydroxy-6-propyl-, 3-[(E)-3,7-Dimethyl-2,6-octadienyl]-2,4-dihydroxy-6-propylbenzoic acid, 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-propylbenzoic acid, CHEMBL4573671, SCHEMBL13214111, SCHEMBL19714693, BC177461 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCcccO)ccc6C=O)O)))O))C/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-propylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FAVCTJGKHFHFHJ-GXDHUFHOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | cannabigerovarinic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cC(=O)O, cO |
| Compound Name | Cannabigerovarinic acid |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+ |
| Smiles | CCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042084