Summary

IMPPAT Phytochemical identifier: IMPHY007298

Phytochemical name: Methyl piperate

Synonymous chemical names:
methyl piperate

External chemical identifiers:
CID:9921021, ChEMBL:CHEMBL42965, SureChEMBL:SCHEMBL3244271

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Chemical structure information

SMILES:
COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+

InChIKey:
VOZJBFJHMHRLDN-ZUVMSYQZSA-N

DeepSMILES:
COC=O)/C=C/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C=C/C(=O)OC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP-Likeness score: 0.789

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Chemical structure download