General Characteristics
| NatID | 1166 |
| Common Name | NatID_1166 |
| Molecular Formula | C28H36O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 484.246 g/mol |
| Other names | 165689-26-9 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1 |
| Inchi | InChI=1S/C28H36O7/c1-14-10-22(35-24(31)15(14)2)20-13-34-28(33)12-19-16(17-8-9-27(20,32)26(17,28)4)11-21(29)18-6-5-7-23(30)25(18,19)3/h5-7,16-17,19-22,29,32-33H,8-13H2,1-4H3/t16-,17-,19-,20+,21+,22+,25-,26-,27+,28-/m0/s1 |
| Inchi Key | PXDXIMCPTJCYRN-LRZAAKMNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.59 |
| TPSA | 113.29 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9385 | Jaborosa rotacea | No | Unknown | Nicotra, V. E., Ramacciotti, N. S., Gil, R. R., Oberti, J. C., Feresin, G. E., Guerrero, C. A., Baggio, R. F., Garland, M. T., & Burton, G. (2006). Phytotoxic Withanolides from Jaborosa rotacea. Journal of Natural Products, 69(5), 783–789. https://doi.org/10.1021/np0600090 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 |
| 10045 | Jaborosa sativa | No | Low | Bonetto, G. M., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1995). Novel Withanolides from Jaborosa sativa. Journal of Natural Products, 58(5), 705–711. https://doi.org/10.1021/np50119a008 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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