NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compound23-Hydroxy-3-beta-[(O-alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl)oxy]lup-20(29)-en-oic acid 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester
NPACT-IdNPACT00079
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity Yes
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNOPQZMALBBPMOO-PBCXVLDPSA-N
InChi1S/C47H76O17/c1-21(2)23-10-15-47(42(57)58)17-16-45(6)24(30(23)47)8-9-28-43(4)13-12-29(44(5,20-49)27(43)11-14-46(28,45)7)63-41-38(64-37-31(50)22(3)60-39(56)36(37)55)33(52)26(19-59-41)62-40-35(54)34(53)32(51)25(18-48)61-40/h22-41,48-56H,1,8-20H2,2-7H3,(H,57
SMILESC1C[C@@H]([C@@]([C@H]2[C@]1([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H]1[C@@H](CC[C@@]1(CC2)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)CO)C(=C)C)C)C)C)(C)CO)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)C)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
SMART[#6][C@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]2CC[C@@]3([#6])[C@@H](CC[C@]4([#6])[C@@H]3CC[C@@H]3[C@H]5[C@@H](CC[C@@]5(CC[C@@]43[#6])C(=O)O[C@@H]3O[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O[C@@H]5O[C@@H]([#6])[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C([#6])=C)[C@]2([#6])CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
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.