| Compound | Limonin |
| NPACT-Id | NPACT00713 |
| IUPAC | - |
| Synonyms | (4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;Evodia fruit |
| PubChem Id | 179651 |
| Class | Flavonoid |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | BAX | BCL2 | CASP3 | CYCS | All | |
| Properties | Physical Elemental Topological |
| InChi Key | KBDSLGBFQAGHBE-MSGMIQHVSA-N |
| InChi | 1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 |
| SMILES | O1[C@@]23[C@]4([C@@H]([C@]56[C@@H](CC4=O)C(O[C@H]5CC(=O)OC6)(C)C)CC[C@]2([C@@H](OC(=O)[C@@H]13)c1ccoc1)C)C |
|
SMART | [H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2([H])O[C@]22[C@@]3(C(=O)C([H])([H])[C@@]4([H])[C@](O[C@@]5([H])C([H])([H])C(=O)OC([H])([H])[C@@]45[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 1180-71-8 |
|
Structure
Download | 
|
| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C001546 |
| HIT | C0132 |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, Ambinter, ChemMol, Hangzhou APIChem Technology, Selleck Chemicals, 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 |