Summary

IMPPAT Phytochemical identifier: IMPHY006292

Phytochemical name: Kakuol

Synonymous chemical names:
2-hydroxy-45-methylenedioxypropiophenone

External chemical identifiers:
CID:596894, ChEBI:80841, ZINC:ZINC000014818095, MolPort-039-337-107

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Chemical structure information

SMILES:
CCC(=O)c1cc2OCOc2cc1O

InChI:
InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3

InChIKey:
SLLMHZXMVHNZOR-UHFFFAOYSA-N

DeepSMILES:
CCC=O)cccOCOc5cc9O

Functional groups:
c1cOCO1, cC(C)=O, cO

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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: 0.556

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Chemical structure download