Summary

IMPPAT Phytochemical identifier: IMPHY001468

Phytochemical name: Cannabidiolic acid

Synonymous chemical names:
cannabidiolic acid

External chemical identifiers:
CID:160570, ChEMBL:CHEMBL498672, ChEBI:3359, ZINC:ZINC000004098864, FDASRS:FJX8O3OJCD, SureChEMBL:SCHEMBL141666

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Chemical structure information

SMILES:
CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C

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

InChIKey:
WVOLTBSCXRRQFR-DLBZAZTESA-N

DeepSMILES:
CCCCCcccO)ccc6C=O)O)))O))[C@@H]C=CC)CC[C@H]6C=C)C

Functional groups:
C=C(C)C, CC(C)=CC, cC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(c2ccccc2)CCC1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 2.259

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Chemical structure download