Summary

IMPPAT Phytochemical identifier: IMPHY000408

Phytochemical name: Chimaphilin

Synonymous chemical names:
chimaphilin

External chemical identifiers:
CID:101211, ChEMBL:CHEMBL495277, ChEBI:3595, ZINC:ZINC000000899240, FDASRS:U8Z086618U, SureChEMBL:SCHEMBL3141540, MolPort-044-727-088

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Chemical structure information

SMILES:
Cc1ccc2c(c1)C(=O)C(=CC2=O)C

InChI:
InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3

InChIKey:
YZACZIYTZCJVSN-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C=O)C=CC6=O)))C

Functional groups:
CC1=CC(=O)ccC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 0.936

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Chemical structure download