Summary

IMPPAT Phytochemical identifier: IMPHY004549

Phytochemical name: Safrole

Synonymous chemical names:
1-allyl-34-methylenedioxybenzene, 4-allyl-1,2-(methylenedioxy)-benzene, safrol, safrole

External chemical identifiers:
CID:5144, ChEMBL:CHEMBL242273, ChEBI:8994, ZINC:ZINC000000002050, FDASRS:RSB34337V9, SureChEMBL:SCHEMBL56828, MolPort-001-788-008

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Chemical structure information

SMILES:
C=CCc1ccc2c(c1)OCO2

InChI:
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChIKey:
ZMQAAUBTXCXRIC-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OCO5

Functional groups:
C=CC, 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 Classifier Superclass: Phenylpropanoids (C6-C3), Lignans

NP Classifier Class: Cinnamic acids and derivatives, Neolignans

NP-Likeness score: 0.505

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Chemical structure download