NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundAllicin
NPACT-IdNPACT00229
IUPAC-
SynonymsDiallyl thiosulfinate ;Diallyldisulfid-S-oxid ;Thio-2-propene-1-sulfinic acid S-allyl ester ;S-Allyl acrylo-1-sulphinothioate ;Allylthiosulphinic acid allyl ester
PubChem Id65036
ClassOrganic chemical
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsCASP3 | CASP8 | CASP9 | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyJDLKFOPOAOFWQN-UHFFFAOYSA-N
InChi1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
SMILES[S@@](=O)(SCC=C)CC=C
SMART[H]C([H])=C(/[H])C([H])([H])S[S@@](=O)C([H])([H])C([H])=C(/[H])[H]
CAS No.539-86-6
Structure
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Cross Refrence in other databases
Super Natural   000539866
CTD   C006452
HIT   C0323
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, Amadis Chemical, Ambinter, ChemFrog, Chemical Synthesis Database, ChemMol, FINETECH, IS Chemical Technology, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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