NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundDigoxin
NPACT-IdNPACT00507
IUPAC3-[(3S,5R,8R,9S,10S,12R,13S,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-12,14-dihydroxy-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
Synonyms12beta-Hydroxydigitoxin; Lanoxin; Lanoxicaps
PubChem Id2724385
ClassSteroids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsTOP2A |   All | 
Properties Physical   Elemental  Topological
InChi KeyLTMHDMANZUZIPE-PUGKRICDSA-N
InChi1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20
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)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])(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])(O[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.20830-75-5
Structure
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Cross Refrence in other databases
Super Natural   020830755
CTD   D004077
HIT   C0379
NCI-60 GI50 data   -
Suppliers ABI Chem, Amadis Chemical, Ambinter, ChemExper Chemical Directory, MolPort, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), 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

 






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