NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundDigoxigenin
NPACT-IdNPACT00506
IUPAC3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-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
SynonymsLanadigenin;Digoxigenine
PubChem Id15478
ClassSteroids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeySHIBSTMRCDJXLN-KCZCNTNESA-N
InChi1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O)CC4)C)C[C@@H](O)[C@@]1([C@H](CC2)C1=CC(=O)OC1)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@]2([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]([H])(C4=C([H])C(=O)OC4([H])[H])C([H])([H])C([H])([H])[C@]32O[H])C1([H])[H]
CAS No.1672-46-4
Structure
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Cross Refrence in other databases
Super Natural   001672464
CTD   D004076
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, MolPort, R&D Chemicals, TimTec, 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

 






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