NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundBeta-sitosterol-3-O-glucoside
NPACT-IdNPACT00331
IUPAC(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Synonymsbergenin;Cuscutin;Daucosterol;Sitogluside;beta-Sitosterol glucoside
PubChem Id5742590
ClassSteroids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy Yes
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNPJICTMALKLTFW-OFUAXYCQSA-N
InChi1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
SMILESO([C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@@H](CC[C@H](C(C)C)CC)C)(CC[C@@H]3[C@]2(CC1)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.474-58-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   474-58-8
Suppliers ABI Chem, Ambinter, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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