NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a a
CompoundOleandrin
NPACT-IdNPACT00830
IUPAC[(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SynonymsNeriol;Foliandrin
PubChem Id10057
ClassSteroids
In-vitro anticancer activtiy 10 cancer cell lines
In-Vivo anticancer activtiy No
TargetsFGF2 | JUN | MAPK8 | NFKB1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyJLPDBLFIVFSOCC-KRNKPDPWSA-N
InChi1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20?,21-,22?,23?,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
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](OC)C3)C)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C1=CC(=O)OC1)C
SMART[H]O[C@]1([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C5=C([H])C(=O)OC5([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]43O[H])C2([H])[H])O[C@@]1([H])C([H])([H])[H]
CAS No.465-16-7
Structure
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Cross Refrence in other databases
Super Natural   000465167
CTD   C021065
HIT   C0575
NCI-60 GI50 data   -
Suppliers ABI Chem, ChemMol, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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