Summary

IMPPAT Phytochemical identifier: IMPHY000010

Phytochemical name: 1H-2-Benzopyran-1-one, 3-(1-butynyl)-

Synonymous chemical names:
corfin

External chemical identifiers:
CID:11344623, ChEMBL:CHEMBL503684, SureChEMBL:SCHEMBL9756657

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Chemical structure information

SMILES:
CCC#Cc1cc2ccccc2c(=O)o1

InChI:
InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2H2,1H3

InChIKey:
HXCUAJOYXLPFND-UHFFFAOYSA-N

DeepSMILES:
CCC#Ccccccccc6c=O)o%10

Functional groups:
c=O, cC#CC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.963

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Chemical structure download