| Compound | Allobetulin |
| NPACT-Id | NPACT00230 |
| IUPAC | 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione |
| Synonyms | 19beta,28-Epoxy-18alpha-oleanan-3beta-ol |
| PubChem Id | 11954143 |
| Class | Terpenoids |
| In-vitro anticancer activity | 3 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | BZNIIOGSANMIET-MZWAYPSQSA-N |
| InChi | 1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24?,27-,28+,29+,30+/m0/s1 |
| SMILES | O1[C@@H]2[C@@H]3[C@@H]4[C@]([C@]5([C@@H]([C@@]6([C@@H](CC5)C([C@@H](O)CC6)(C)C)C)CC4)C)(CC[C@]3(CCC2(C)C)C1)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(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@@]5([H])OC([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 1617-72-7 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | - |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | NA, |
| 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 |