Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000778

Phytochemical name: Anethole

Synonymous chemical names:
anethole, trans-, anethol, anethole, trans, (e)-anethole, oil of aniseed, e-anethole, (e)-anethol, (e)-anethole+, trans-anethol+, trans-anethole, anethole*, (e )-anethole, (z)-anethol, trans‐anethole, (E)-anethole, Anethole, trans-anethol, anethole, (E)-Anethole

External chemical identifiers:
CID:CID_637563, ChEMBL:CHEMBL452630, ChEBI:CHEBI:35616, ZINC:ZINC000000967630, FDASRS:Q3JEK5DO4K, SureChEMBL:SCHEMBL48599, MolPort-002-507-189

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Chemical structure information

SMILES:
C/C=C/c1ccc(cc1)OC

InChI:
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

InChIKey:
RUVINXPYWBROJD-ONEGZZNKSA-N

DeepSMILES:
C/C=C/cccccc6))OC

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

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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: 0.354

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Chemical structure download