NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundIcogenin
NPACT-IdNPACT01232
IUPAC-
Synonyms-
PubChem Id44410621
ClassSaponin
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsPARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyYDURWQJGBGEELH-KEHPPEEVSA-N
InChi1S/C46H76O18/c1-20(17-47)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)59-43-40(63-41-37(55)35(53)32(50)22(3)58-41)39(34(52)30(19-49)61-43)62-42-38(56)36(54)33(51)29(18-48)60-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3
SMILESO1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@H](CC3)[C@@]3(C(=CC4)C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@H]4O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)CO)CC3)C)C2)C)[C@@H]([C@@]1(OC)CC[C@@H](CO)C)C
SMART[H]OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(OC([H])([H])[H])O[C@@]2([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C496798
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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