Summary

IMPPAT Phytochemical identifier: IMPHY013518

Phytochemical name: Cerberic acid

Synonymous chemical names:
cerberic acid

External chemical identifiers:
CID:71439415, ZINC:ZINC000013385049, MolPort-035-706-543

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Chemical structure information

SMILES:
COC(=O)c1cocc2-c1ccc2C(=O)O

InChI:
InChI=1S/C11H8O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h2-5H,1H3,(H,12,13)

InChIKey:
KDGWNSIWYWYPGB-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccocc-c6ccc5C=O)O

Functional groups:
cC(=O)O, cC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccocc-2c1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 0.318

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Chemical structure download