Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000673

Phytochemical name: Estragole

Synonymous chemical names:
4-allyl anisole, methylchavicol, estragole(1-allyl-4-meo-benzene), p-allyl anisole, Methyl chavicol, 4-methoxyl-1-allylbenzene (esdragol), methyl chavicolbc, Estragole, methyl-chavicol, 4-allylanisole, p-allylanisole, methyl chavicol, es t ragole, estragol, methyl ether (estragole), estragole, methyl chavicol (estragole)

External chemical identifiers:
CID:CID_8815, ChEMBL:CHEMBL470671, ChEBI:CHEBI:4867, ZINC:ZINC000000967635, FDASRS:9NIW07V3ET, SureChEMBL:SCHEMBL57204, MolPort-000-156-967

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Chemical structure information

SMILES:
COc1ccc(cc1)CC=C

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

InChIKey:
ZFMSMUAANRJZFM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CC=C

Functional groups:
cOC, C=CC

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT002502, MSBNK-EPA-ENTACT_AGILENT002503, MSBNK-Fac_Eng_Univ_Tokyo-JP000744

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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 Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.374

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Chemical structure download