General Characteristics
| NatID | 1164 |
| Common Name | NatID_1164 |
| Molecular Formula | C30H40O9 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 544.267 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@]12CC=CC(=O)[C@]1(C)C1C[C@]3(O)OCC(C4CC(C)=C(C)C(=O)O4)[C@]4(O)CCC(C1C[C@H]2O)[C@]34C |
| Inchi | InChI=1S/C30H40O9/c1-15-11-22(38-25(34)16(15)2)21-14-37-30(36)13-20-18(19-8-10-28(21,35)27(19,30)5)12-24(33)29(39-17(3)31)9-6-7-23(32)26(20,29)4/h6-7,18-22,24,33,35-36H,8-14H2,1-5H3/t18?,19?,20?,21?,22?,24-,26+,27+,28-,29+,30+/m1/s1 |
| Inchi Key | ATDQVFDQSYXIEM-HMLKXYJKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.36 |
| TPSA | 139.59 |
| HBD | 3 |
| HBA | 9 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9380 | 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... | ||||