Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006646

Phytochemical name: Piperonal

Synonymous chemical names:
piperonal, piperonal (heliotropin), heliotropine, Piperonal, Heliotropine

External chemical identifiers:
CID:CID_8438, ChEMBL:CHEMBL271663, ChEBI:CHEBI:8240, ZINC:ZINC000000001953, FDASRS:KE109YAK00, SureChEMBL:SCHEMBL29318

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Chemical structure information

SMILES:
O=Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

InChIKey:
SATCULPHIDQDRE-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)OCO5

Functional groups:
cC=O, 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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.334

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Chemical structure download