| Compound | Ergolide |
| NPACT-Id | NPACT00552 |
| IUPAC | [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate |
| Synonyms | - |
| PubChem Id | 185786 |
| Class | Terpenoids |
| In-vitro anticancer activity | 6 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | BAX | BCL2 | CASP3 | CYCS | NFKB1 | PARP1 | XIAP | All | |
| Properties | Physical Elemental Topological |
| InChi Key | JCDZXDWMCKMXFF-MMLVVLEOSA-N |
| InChi | 1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 |
| SMILES | O([C@@H]1[C@]2([C@H]([C@@H](C[C@@H]3OC(=O)C(=C)[C@@H]13)C)CCC2=O)C)C(=O)C |
|
SMART | [H]C([H])=C1C(=O)O[C@@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])C(=O)[C@@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12[H] |
| CAS No. | 6336-17-0 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C099797 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | AAA Chemistry, ABI Chem, Kingston Chemistry, |
| 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 |