| Compound | Digitoxigenin |
| NPACT-Id | NPACT00503 |
| IUPAC | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-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 | Digitoxigenin;Cerberigenin;Evonogenin;Thevetigenin;Echujetin;5beta,20(22)-Cardenolide-3beta,14-diol;3beta,14-Dihydroxy-5beta,20(22)-cardenolide;5.beta.-Card-20(22)-enolide,14-dihydroxy-;3-BETA,14-BETA-CARD-20(22)-ENOLIDE;3,14,21-Trihydroxy-20(22)-norcholenic acid lactone;3-beta,14beta-dihydroxy-5-beta-card-20(22)-enolide;3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide;.delta.20:22-3,21-Trihydroxynorcholenic acid lactone;.delta.-sup(20:22)-3,21-Trihydroxynorcholenic acid lactone;3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-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;4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE |
| PubChem Id | 4369270 |
| Class | Steroids |
| In-vitro anticancer activity | 3 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
| InChi | 1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
| SMILES | O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O)CC4)C)CC[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])([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. | 143-62-4 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 000143624 |
| CTD | D004073 |
| HIT | - |
| NCI-60 GI50 data | 143-62-4 |
| Suppliers | Ambinter, MolPort, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, ZINC, |
| Drug-Likeliness Filters | Lipinski's rule of five | Yes |
| Ghose filter | Yes |
| Veber filter | Yes |
| Muegge Filter | Yes |
| Similarity Search | Human metabolite database | FDA approved drugs |