NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundDiosgenin
NPACT-IdNPACT01192
IUPAC-
SynonymsNitogenin;22alpha-Spirost-5-en-3beta-ol
PubChem Id99474
ClassSaponin
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity Yes
TargetsAKT1 | CASP3 | CASP9 | Fas | MAPK8 | MTOR | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyWQLVFSAGQJTQCK-VKROHFNGSA-N
InChi1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILESO1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@H](CC3)[C@@]3(C(=CC4)C[C@@H](O)CC3)C)C2)C)[C@@H]([C@@]21OC[C@@H](CC2)C)C
SMART[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]
CAS No.512-04-9
Structure
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Cross Refrence in other databases
Super Natural   000512049
CTD   D004144
HIT   C0330
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ChemMol, Hangzhou APIChem Technology, MolPort, Oakwood Products, R&D Chemicals, Selleck Chemicals, Sigma-Aldrich, TimTec, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.