| Compound | Digoxin |
| NPACT-Id | NPACT00507 |
| IUPAC | 3-[(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 |
| Synonyms | 12beta-Hydroxydigitoxin; Lanoxin; Lanoxicaps |
| PubChem Id | 2724385 |
| Class | Steroids |
| In-vitro anticancer activity | 3 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | TOP2A | All | |
| Properties | Physical Elemental Topological |
| InChi Key | LTMHDMANZUZIPE-PUGKRICDSA-N |
| InChi | 1S/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 |
| SMILES | O[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
Download | 
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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 Search | Human metabolite database | FDA approved drugs |