NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundGitoxigenin
NPACT-IdNPACT00621
IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-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
Synonyms-
PubChem Id348482
ClassSteroids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyPVAMXWLZJKTXFW-VQMOFDJESA-N
InChi1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C
SMART[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C1=C([H])C(=O)OC1([H])[H]
CAS No.545-26-6
Structure
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Cross Refrence in other databases
Super Natural   000545266
CTD   C007846
HIT   -
NCI-60 GI50 data   545-26-6
Suppliers ABI Chem, Ambinter, ChemExper Chemical Directory, MolPort, Sigma-Aldrich, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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