Summary

IMPPAT Phytochemical identifier: IMPHY001633

Phytochemical name: 2-(4-Methoxyphenyl)-3-methyloxirane

Synonymous chemical names:
threo-epoxyanethole

External chemical identifiers:
CID:148535, SureChEMBL:SCHEMBL4622004, MolPort-004-309-159

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Chemical structure information

SMILES:
COc1ccc(cc1)C1OC1C

InChI:
InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3

InChIKey:
YUWWNQUBHDXKMT-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))COC3C

Functional groups:
cC1OC1C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CO2)cc1

Scaffold Graph/Node level:
C1CCC(C2CO2)CC1

Scaffold Graph level:
C1CCC(C2CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.766

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Chemical structure download