Características Generales
| NatID | 674 |
| Nombre Común | uspallatine |
| Fórmula Molecular | C18H25NO6 |
| Tipo Químico | Macrolides and analogues |
| Peso Molecular | 351.168 g/mol |
| Otros nombres | 98264-41-6 |
Representaciones
| Smiles | C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@H](O)[C@@H](OC1=O)[C@@H]23 |
| Inchi | InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13+,14-,15-,18-/m1/s1 |
| Inchi Key | NPYPUYCITBTPSF-ODVZDGIRSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 0.16 |
| TPSA | 96.30 |
| HBD | 2 |
| HBA | 7 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 7 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9034 | Senecio leucostachys | No | Unknown | Pestchanker, M. J., & Giordano, O. S. (1986). Pyrrolizidine Alkaloids from Five Senecio Species. Journal of Natural Products, 49(4), 722–723. https://doi.org/10.1021/np50046a041 |
| 9373 | Senecio uspallatensis | No | Very High | Pestchanker, M. J., Ascheri, M. S., & Giordano, O. S. (1985). Uspallatine, a pyrrolizidine alkaloid from senecio uspallatensis. Phytochemistry, 24(7), 1622–1624. https://doi.org/10.1016/s0031-9422(00)81085-7 |
| 10309 | Senecio viravira | No | Low | Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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