| Compound | Tomatidine |
| NPACT-Id | NPACT00980 |
| IUPAC | - |
| Synonyms | (3beta,5alpha,22beta,25S)-Spirosolan-3-ol |
| PubChem Id | 65576 |
| Class | Alkaloids |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | COX-2 | NFKB1 | NOS2 | PTGER3 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | XYNPYHXGMWJBLV-VXPJTDKGSA-N |
| InChi | 1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| SMILES | O1[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](O)CC5)C)CC3)C2)C)[C@@H]([C@]21NC[C@H](CC2)C)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@]4([H])C([H])([H])[C@]5([H])O[C@]6(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1([H])[H] |
| CAS No. | 77-59-8 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 000077598 |
| CTD | C003677 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, Ambinter, R&D Chemicals, |
| Drug-Likeliness Filters | Lipinski's rule of five | No |
| Ghose filter | No |
| Veber filter | Yes |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |