General Characteristics
| NatID | 313 |
| Common Name | Jaborosalactol 28 |
| Molecular Formula | C30H40O7 |
| Chemical Class | Fatty Acyls > Eicosanoids |
| Molecular Weight | 512.277 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]2(C)[C@H]1[C@H](C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 |
| Inchi | InChI=1S/C30H40O7/c1-15(22-14-27(3)30(6,37-27)26(34)36-22)25-21(35-16(2)31)12-19-18-11-10-17-8-7-9-23(32)28(17,4)20(18)13-24(33)29(19,25)5/h7,9-10,15,18-22,25-26,34H,8,11-14H2,1-6H3/t15-,18+,19+,20+,21-,22-,25+,26-,27+,28+,29-,30-/m1/s1 |
| Inchi Key | YFACJJKUGPTLJL-XKKHAXISSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.92 |
| TPSA | 102.43 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9383 | 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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