NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundLobatosides D
NPACT-IdNPACT00719
IUPAC-
Synonyms-
PubChem Id21636319
ClassSaponin
In-vitro anticancer activity 11 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyCJQSGSKSCOZUHT-CPERPXCFSA-N
InChi1S/C64H100O30/c1-26-47-48(90-53-45(79)42(76)39(73)31(21-65)87-53)46(80)54(85-26)92-49-38(72)30(69)23-83-55(49)94-57(81)64-15-13-58(2,3)17-28(64)27-9-10-35-60(5)18-29(68)51(61(6,25-67)34(60)11-12-63(35,8)62(27,7)14-16-64)93-56-50(43(77)40(74)32(22-66)88-56
SMILESO1[C@@H]2[C@]([C@H]3[C@@]([C@@H]4[C@]([C@]5(C(=CC4)[C@H]4[C@@](CC5)(CCC(C4)(C)C)C(=O)O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H]([C@H](OC(=O)C[C@@](O)(CC(=O)O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H]1O[C@@H]([C@@H](O)[C@@H]6O)CO)OC5)C)[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]4O)C)C)(CC3)C)(C[C@@H]2O)C)(CO)C
SMART[#6][C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CC[C@]([#6])([#6])C[C@H]3C3=CC[C@@H]5[C@@]6([#6])C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@]([#6])(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@@]([#6])(CO)[C@@H]6CC[C@@]5([#6])[C@]3([#6])CC4
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.