NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundTomatidine
NPACT-IdNPACT00980
IUPAC-
Synonyms(3beta,5alpha,22beta,25S)-Spirosolan-3-ol
PubChem Id65576
ClassAlkaloids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsCOX-2 | NFKB1 | NOS2 | PTGER3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyXYNPYHXGMWJBLV-VXPJTDKGSA-N
InChi1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
SMILESO1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](O)CC5)C)CC3)C2)C)[C@@H]([C@]21NC[C@H](CC2)C)C
SMART[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@]6(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1([H])[H]
CAS No.77-59-8
Structure
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Cross Refrence in other databases
Super Natural   000077598
CTD   C003677
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, R&D Chemicals, 
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.