Summary

IMPPAT Phytochemical identifier: IMPHY010349

Phytochemical name: Ajoene

Synonymous chemical names:
ajoene, ajoene (4,5,9-trithiadodeca-1,6,11-triene-9-oxide)

External chemical identifiers:
CID:5386591, ChEMBL:CHEMBL122890, ChEBI:80708, FDASRS:W36UK64JYA, SureChEMBL:SCHEMBL465526

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Chemical structure information

SMILES:
C=CCSS/C=C/CS(=O)CC=C

InChI:
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+

InChIKey:
IXELFRRANAOWSF-FNORWQNLSA-N

DeepSMILES:
C=CCSS/C=C/CS=O)CC=C

Functional groups:
C/C=C/SSC, C=CC, CS(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Sulfoxides

NP-Likeness score: 1.971

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Covalent inhibitor information

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Chemical structure download