General Characteristics
| NatID | 1163 |
| Common Name | NatID_1163 |
| Molecular Formula | C29H40O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 516.272 g/mol |
| Other names |
Representations
| Smiles | CO[C@H]1CC(=O)[C@]2(C)C3C[C@]4(O)OCC(C5CC(C)=C(C)C(=O)O5)[C@]5(O)CCC(C3C[C@H]3O[C@]32C1)[C@]45C |
| Inchi | InChI=1S/C29H40O8/c1-14-8-21(36-24(31)15(14)2)20-13-35-29(33)12-19-17(18-6-7-27(20,32)26(18,29)4)10-23-28(37-23)11-16(34-5)9-22(30)25(19,28)3/h16-21,23,32-33H,6-13H2,1-5H3/t16-,17?,18?,19?,20?,21?,23+,25-,26-,27+,28+,29-/m0/s1 |
| Inchi Key | YURFTRYPZTYVRM-ZBZSUHRRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.68 |
| TPSA | 114.82 |
| HBD | 2 |
| HBA | 8 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9379 | 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 |
|---|---|---|---|---|
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