Características Generales
| NatID | 700 |
| Nombre Común | xanthatin |
| Fórmula Molecular | C15H18O3 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 246.126 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12 |
| Inchi | InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 |
| Inchi Key | RBRPTFMVULVGIC-ZTIIIDENSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.59 |
| TPSA | 43.37 |
| HBD | 0 |
| HBA | 3 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 0 |
| Átomos pesados | 18 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9063 | Xanthium orientale | No | Very High | Favier, L. S., María, A. O. M., Wendel, G. H., Borkowski, E. J., Giordano, O. S., Pelzer, L., & Tonn, C. E. (2005). Anti-ulcerogenic activity of xanthanolide sesquiterpenes from Xanthium cavanillesii in rats. Journal of Ethnopharmacology, 100(3), 260–267. https://doi.org/10.1016/j.jep.2005.02.042 Penissi, A. B., Vera, M. E., Mariani, M. L., Rudolph, M. I., Ceñal, J. P., de Rosas, J. C., Fogal, T. H., Tonn, C. E., Favier, L. S., Giordano, O. S., & Piezzi, R. S. (2009). Novel anti-ulcer α,β-unsaturated lactones inhibit compound 48/80-induced mast cell degranulation. European Journal of Pharmacology, 612(1–3), 122–130. https://doi.org/10.1016/j.ejphar.2009.03.052 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||