Summary

IMPPAT Phytochemical identifier: IMPHY003018

Phytochemical name: Cannabinol

Synonymous chemical names:
cannabinol

External chemical identifiers:
CID:2543, ChEMBL:CHEMBL74415, ChEBI:3360, ZINC:ZINC000001530833, FDASRS:7UYP6MC9GH, SureChEMBL:SCHEMBL121085

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Chemical structure information

SMILES:
CCCCCc1cc(O)c2-c3cc(C)ccc3C(Oc2c1)(C)C

InChI:
InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3

InChIKey:
VBGLYOIFKLUMQG-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccO)c-cccC)ccc6COc%10c%14)))C)C

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)COc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)COC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 1.194

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Chemical structure download