Summary

IMPPAT Phytochemical identifier: IMPHY003191

Phytochemical name: Capillarin

Synonymous chemical names:
capillarin

External chemical identifiers:
CID:3083811, ChEMBL:CHEMBL479330, ChEBI:80801, SureChEMBL:SCHEMBL3678730

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Chemical structure information

SMILES:
CC#CCc1cc2ccccc2c(=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,7H2,1H3

InChIKey:
KUJLPCYCQICVRM-UHFFFAOYSA-N

DeepSMILES:
CC#CCcccccccc6c=O)o%10

Functional groups:
CC#CC, c=O, 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: 0.955

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Chemical structure download