Summary

IMPPAT Phytochemical identifier: IMPHY010414

Phytochemical name: (Z)-Ajoene

Synonymous chemical names:
(z)-ajoene

External chemical identifiers:
CID:9881148, ChEMBL:CHEMBL122289, ChEBI:80707, FDASRS:J9XLK7547H, SureChEMBL:SCHEMBL3305767

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Chemical structure information

SMILES:
C=CCSS/C=CCS(=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-ALCCZGGFSA-N

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

Functional groups:
C/C=CSSC, 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