NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
CompoundSolamargine
NPACT-IdNPACT00950
IUPAC-
Synonymsbeta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-
PubChem Id73611
ClassAlkaloids
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsBCL2 | BCL2L1 | CASP3 | CYCS | ERBB2 | FADD | Fas | LTA | TNF | TNFRSF1A | TNFRSF1B | TOP2A | TRADD |   All | 
Properties Physical   Elemental  Topological
InChi KeyMBWUSSKCCUMJHO-ZGXDEBHDSA-N
InChi1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-
SMILESOC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]65[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)[C@H](O)[C@@H](O)[C@@H]1O
SMART[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])O[C@]55[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.20311-51-7
Structure
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Cross Refrence in other databases
Super Natural   020311517
CTD   C026609
HIT   C0056
NCI-60 GI50 data   20311-51-7
Suppliers AAA Chemistry, ABI Chem, 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

 






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