Summary

IMPPAT Phytochemical identifier: IMPHY011992

Phytochemical name: alpha-Asarone

Synonymous chemical names:
alpha asarone, alpha-asarone, asarone, trans-asarone, trans-isoasarone, trans-isoasarones, α-asarone

External chemical identifiers:
CID:636822, ChEMBL:CHEMBL333306, ChEBI:78309, ZINC:ZINC000000056550, FDASRS:DQY9PNE5FK, SureChEMBL:SCHEMBL528746, MolPort-003-925-787

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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-AATRIKPKSA-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