Summary

IMPPAT Phytochemical identifier: IMPHY007129

Phytochemical name: Sesamol

Synonymous chemical names:
sesamol

External chemical identifiers:
CID:68289, ChEMBL:CHEMBL1517998, ChEBI:9126, ZINC:ZINC000000164504, FDASRS:94IEA0NV89, SureChEMBL:SCHEMBL20959, MolPort-000-145-941

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OCO2

InChI:
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChIKey:
LUSZGTFNYDARNI-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCO5

Functional groups:
c1cOCO1, 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: 0.879

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Chemical structure download