NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundDigitoxin
NPACT-IdNPACT00505
IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SynonymsDigitoxoside
PubChem Id441207
ClassSteroids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsSRC | TOP2A |   All | 
Properties Physical   Elemental  Topological
InChi KeyWDJUZGPOPHTGOT-XUDUSOBPSA-N
InChi1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,2
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)C6)C)[C@@H](O)C5)C)[C@@H](O)C3)C)CC4)C)CC[C@@]1([C@H](CC2)C1=CC(=O)OC1)C
SMART[H]O[C@@]1([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])C([H])([H])C([H])([H])[C@]65O[H])C4([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]
CAS No.-
Structure
Download

Cross Refrence in other databases
Super Natural   000071636
CTD   D004074
HIT   C0379
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ChemExper Chemical Directory, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, TimTec, 
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.