Summary

IMPPAT Phytochemical identifier: IMPHY017554

Phytochemical name: Piperonylidene acetone

Synonymous chemical names:
3,4-methylene dioxybenzyle acetone, 3,4-methylenedioxybenzyl acetone

External chemical identifiers:
CID:6040503, ChEMBL:CHEMBL104084, ZINC:ZINC000001754404, FDASRS:T43BYJ64EG, SureChEMBL:SCHEMBL2027162, MolPort-002-929-948

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Chemical structure information

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

InChI:
InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+

InChIKey:
XIYPXOFSURQTTJ-NSCUHMNNSA-N

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

Functional groups:
c/C=C/C(C)=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: 0.722

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Chemical structure download