Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000947

Phytochemical name: beta-Asarone

Synonymous chemical names:
(Z)-asarone, beta asarone, beta-asarone, β-asarone, cis-asarone, Cis-asarone, cis-isoasarone

External chemical identifiers:
CID:CID_5281758, ChEMBL:CHEMBL477752, ChEBI:CHEBI:10353, ZINC:ZINC000013424754, FDASRS:IGA3MH6IUW, SureChEMBL:SCHEMBL528747, MolPort-003-925-788

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Chemical structure information

SMILES:
C/C=C\c1cc(OC)c(cc1OC)OC

InChI:
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-

InChIKey:
RKFAZBXYICVSKP-WAYWQWQTSA-N

DeepSMILES:
C/C=C\cccOC))ccc6OC))))OC

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

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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: Polyketides

NP-Likeness score: 0.429

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Chemical structure download