General Characteristics
| NatID | 483 |
| Common Name | 2-Ene-Jaborosalactone 45 |
| Molecular Formula | C28H36O6 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 468.251 g/mol |
| Other names |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1 |
| Inchi | InChI=1S/C28H36O6/c1-15-12-22(34-24(30)16(15)2)21-14-33-28(32)13-20-18(19-10-11-27(21,31)26(19,28)4)9-8-17-6-5-7-23(29)25(17,20)3/h5,7-8,18-22,31-32H,6,9-14H2,1-4H3/t18-,19-,20-,21+,22+,25-,26-,27+,28-/m0/s1 |
| Inchi Key | HSHWOYWADZDONP-GEIKASRMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.62 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9381 | Jaborosa rotacea | No | Unknown | García, M. E., Barboza, G. E., Oberti, J. C., Ríos-Luci, C., Padrón, J. M., Nicotra, V. E., Estévez-Braun, A., & Ravelo, A. G. (2012). Antiproliferative activity of withanolide derivatives from Jaborosa cabrerae and Jaborosa reflexa. Chemotaxonomic considerations. Phytochemistry, 76, 150–157. https://doi.org/10.1016/j.phytochem.2011.12.018 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||