Cannabidiolic acid
PubChem CID: 160570
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| Compound Synonyms | Cannabidiolic acid, 1244-58-2, CBDA, Cannabidiol Acid, FJX8O3OJCD, UNII-FJX8O3OJCD, CHEBI:3359, 3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid, CHEMBL498672, CANNABIDIOLCARBOXYLIC ACID, DTXSID80154318, Cannabidiolic acid (CBDA), 2,4-dihydroxy-3-[(1r,6r)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid, CANNABIDIOLIC ACID (NFLIS-DRUG), CANNABIDIOLIC ACID [NFLIS-DRUG], BENZOIC ACID, 2,4-DIHYDROXY-3-((1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL)-6-PENTYL-, Benzoic acid, 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-6-pentyl-, 2,4-dihydroxy-3-((1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl)-6-pentylbenzoic acid, SCHEMBL141666, DTXCID8076809, GTPL10600, BDBM50318485, LMPK13120003, FC61419, FS-10258, Cannabidiolic acid (CBDA), 1mg/ml in Acetonitrile, Q27106043, Cannabidiolic acid (CBDA) 250 microg/mL in Acetonitrile, Cannabidiolic acid (CBDA) 100 microg/mL in Acetonitrile, Cannabidiolic acid (CBDA) 1000 microg/mL in Acetonitrile, 2,4-dihydroxy-3-((1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl)-6-pentylbenzoic acid |
|---|---|
| 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 | CCCCCcccO)ccc6C=O)O)))O))[C@@H]C=CC)CC[C@H]6C=C)C |
| Heavy Atom Count | 26.0 |
| 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 | 538.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q6RI86, P97612, Q9Y4D2, Q02083 |
| Iupac Name | 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2982, NPT4445 |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O4 |
| Scaffold Graph Node Bond Level | C1=CC(c2ccccc2)CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVOLTBSCXRRQFR-DLBZAZTESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.237 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.802 |
| Synonyms | cannabidiolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, cC(=O)O, cO |
| Compound Name | Cannabidiolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| 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 | -5.929332830769232 |
| Inchi | InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1C(=O)O)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