Summary

IMPPAT Phytochemical identifier: IMPHY009934

Phytochemical name: Cannabinodiol

Synonymous chemical names:
cannabinodiol

External chemical identifiers:
CID:11551346, ZINC:ZINC000013382976, SureChEMBL:SCHEMBL13214121, MolPort-047-116-452

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Chemical structure information

SMILES:
CCCCCc1cc(O)c(c(c1)O)c1cc(C)ccc1C(=C)C

InChI:
InChI=1S/C21H26O2/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/h9-13,22-23H,2,5-8H2,1,3-4H3

InChIKey:
TWKHUZXSTKISQC-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccO)ccc6)O))cccC)ccc6C=C)C

Functional groups:
cC(=C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

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: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP-Likeness score: 0.724

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Chemical structure download