allicin   Click here for help

GtoPdb Ligand ID: 2419

Comment: From garlic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 61.58
Molecular weight 162.02
XLogP 0.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCSS(=O)CC=C
Isomeric SMILES C=CCSS(=O)CC=C
InChI InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChI Key JDLKFOPOAOFWQN-UHFFFAOYSA-N
References
1. Bautista DM, Movahed P, Hinman A, Axelsson HE, Sterner O, Högestätt ED, Julius D, Jordt SE, Zygmunt PM. (2005)
Pungent products from garlic activate the sensory ion channel TRPA1.
Proc. Natl. Acad. Sci. U.S.A., 102 (34): 12248-52. [PMID:16103371]
2. Macpherson LJ, Geierstanger BH, Viswanath V, Bandell M, Eid SR, Hwang S, Patapoutian A. (2005)
The pungency of garlic: activation of TRPA1 and TRPV1 in response to allicin.
Curr. Biol., 15 (10): 929-34. [PMID:15916949]