| Compound | Alpha-tomatine |
| NPACT-Id | NPACT00241 |
| IUPAC | [2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Synonyms | Tomatine;Lycopersicin |
| PubChem Id | 28523 |
| Class | Alkaloids |
| In-vitro anticancer activity | 4 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | CASP3 | CASP8 | CASP9 | NFKB1 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | REJLGAUYTKNVJM-SGXCCWNXSA-N |
| InChi | 1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20 |
| 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[C@@H]4O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CO)[C@H](O)[C@H]4O)CO)CC5)C)CC3)C2)C)[C@@H]([C@]21NC[C@H](CC2)C)C |
|
SMART | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[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@]7([H])C([H])([H])[C@]8([H])O[C@]9(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] |
| CAS No. | 17406-45-0 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C484751 |
| HIT | - |
| NCI-60 GI50 data | 17406-45-0 |
| Suppliers | ABI Chem, R&D Chemicals, |
| 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 |