Características Generales
| NatID | 2 |
| Nombre Común | Mexicanin I |
| Fórmula Molecular | C15H18O4 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 262.121 g/mol |
| Otros nombres | mexicanin I Helenalin |
Representaciones
| Smiles | C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12 |
| Inchi | InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1 |
| Inchi Key | ZVLOPMNVFLSSAA-UEIZXJDVSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.25 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 4 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 19 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9115 | Artemisia douglasiana | No | Very High | Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013 |
| 9132 | Gaillardia megapotamica var. scabiosoides | No | Very High | Giordano, O. S., Guerreiro, E., Pestchanker, M. J., Guzman, J., Pastor, D., & Guardia, T. (1990). The Gastric Cytoprotective Effect of Several Sesquiterpene Lactones. Journal of Natural Products, 53(4), 803–809. https://doi.org/10.1021/np50070a004 |
| 9768 | Ambrosia scabra | No | Unknown | Sülsen, V. P., & Martino, V. S. (2018). Sesquiterpene Lactones. Springer Cham, https://doi.org/10.1007/978-3-319-78274-4 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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