Summary

IMPPAT Phytochemical identifier: IMPHY001862

Phytochemical name: Cannabitriol

Synonymous chemical names:
cannabitriol

External chemical identifiers:
CID:11551959, SureChEMBL:SCHEMBL20911332

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Chemical structure information

SMILES:
CCCCCc1cc(O)c2c(c1)OC(C1=C2C(O)C(CC1)(C)O)(C)C

InChI:
InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3

InChIKey:
ZLYNXDIDWUWASO-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccO)ccc6)OCC=C6CO)CCC6))C)O)))))C)C

Functional groups:
CO, cC(C)=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1=C2CCCC1

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: 1.822

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Chemical structure download