Summary

IMPPAT Phytochemical identifier: IMPHY000087

Phytochemical name: Capillarin isovalerate

Synonymous chemical names:
capillarin isovalerate

External chemical identifiers:
CID:11289514, ChEMBL:CHEMBL479331

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Chemical structure information

SMILES:
CC(CC(=O)OCC#CCc1cc2ccccc2c(=O)o1)C

InChI:
InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3

InChIKey:
VOVINARUPGPNJR-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC#CCcccccccc6c=O)o%10)))))))))))))))))C

Functional groups:
CC#CC, COC(C)=O, 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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.526

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Chemical structure download