Summary

IMPPAT Phytochemical identifier: IMPHY006332

Phytochemical name: Isosafrole

Synonymous chemical names:
iso-safrole, isosafrol, isosafrole, isosafrolet

External chemical identifiers:
CID:637796, ChEMBL:CHEMBL487603, ChEBI:6054, ZINC:ZINC000000389532, FDASRS:94BY31ALL6, SureChEMBL:SCHEMBL266169

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Chemical structure information

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

InChI:
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

InChIKey:
VHVOLFRBFDOUSH-NSCUHMNNSA-N

DeepSMILES:
C/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C, 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)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.639

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Chemical structure download