Summary

IMPPAT Phytochemical identifier: IMPHY008154

Phytochemical name: Cannabicoumaronone

Synonymous chemical names:
cannabicoumaronone, cannabicumoronone

External chemical identifiers:
CID:625303, SureChEMBL:SCHEMBL13214168

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Chemical structure information

SMILES:
CCCCCc1cc2OC(C)(C)C(c3c2c(c1)oc3)CCC(=O)C

InChI:
InChI=1S/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3

InChIKey:
CSSYBWPIBDITMG-UHFFFAOYSA-N

DeepSMILES:
CCCCCcccOCC)C)Ccc6cc%10)oc5)))))CCC=O)C

Functional groups:
CC(C)=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(coc3c1)CCO2

Scaffold Graph/Node level:
C1CC2OCCC3COC(C1)C32

Scaffold Graph level:
C1CC2CCCC3CCC(C1)C23

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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

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Cannabinoids

NP-Likeness score: 1.376

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Chemical structure download