NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundSaikosaponin a
NPACT-IdNPACT01307
IUPAC-
Synonymsbeta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-;(3|A,16|A)-16,23-dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-o-|A-d-glucopyranosyl-|A-d-galactopyranoside;20736-09-8;
PubChem Id167928
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsATF2 | FOS | JUN | JUNB | MAPK1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyKYWSCMDFVARMPN-MSSMMRRTSA-N
InChi1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-
SMILESO1[C@]23[C@]([C@]4([C@@H]([C@@]5([C@@H](CC4)[C@@]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[C@H]4O)C)CC5)(CO)C)C)C=C3)C)(C[C@H](O)[C@@]3([C@H]2CC(CC3)(C)C)C1)C
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])=C([H])[C@]67OC([H])([H])[C@@]8(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]68[H])[C@@]([H])(O[H])C([H])([H])[C@@]7(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])O[H])O[C@]([H])(C([H])([H])[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.20736-09-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C025759
HIT   C0075
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, IS Chemical Technology, Kingston Chemistry, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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