Summary

IMPPAT Phytochemical identifier: IMPHY001220

Phytochemical name: Capillin

Synonymous chemical names:
1-phenyl-2,4-hexadiyn-1-one, capillin, capillone

External chemical identifiers:
CID:10321, ChEMBL:CHEMBL4540891, ChEBI:3369, ZINC:ZINC000001531096, FDASRS:9JXZ3SJG0I

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Chemical structure information

SMILES:
CC#CC#CC(=O)c1ccccc1

InChI:
InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

InChIKey:
RAZOKRUZEQERLH-UHFFFAOYSA-N

DeepSMILES:
CC#CC#CC=O)cccccc6

Functional groups:
cC(=O)C#CC#CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.3

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Chemical structure download