Summary

IMPPAT Phytochemical identifier: IMPHY016639

Phytochemical name: Estragole (Methyl Chavicol)

Synonymous chemical names:
estragole (= methyl chavicol), methyl chavicol (=estragole)

External chemical identifiers:
CID:66957732, SureChEMBL:SCHEMBL1230287

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Chemical structure information

SMILES:
COc1ccc(cc1)CC=C.C=CCc1ccc(c(c1)C)O

InChI:
InChI=1S/2C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9;1-3-4-9-5-6-10(11)8(2)7-9/h3,5-8H,1,4H2,2H3;3,5-7,11H,1,4H2,2H3

InChIKey:
MVMVVEIJWOKMLH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CC=C.C=CCcccccc6)C))O

Functional groups:
C=CC, cO, cOC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Cresols

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: 0.441

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Chemical structure download