allicin   

GtoPdb Ligand ID: 2419

Comment: From garlic
2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Natural product or derivative
IUPAC Name
3-prop-2-enylsulfinylsulfanylprop-1-ene
Database Links
BindingDB Ligand 50240948
CAS Registry No. 539-86-6 (source: ChEBI)
ChEBI CHEBI:28411
ChEMBL Ligand CHEMBL359965
GtoPdb PubChem SID 135651433
PubChem CID 65036
Search Google for chemical match using the InChIKey JDLKFOPOAOFWQN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JDLKFOPOAOFWQN
Search UniChem for chemical match using the InChIKey JDLKFOPOAOFWQN-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JDLKFOPOAOFWQN
Wikipedia Allicin