Características Generales
| NatID | 1022 |
| Nombre Común | NatID_1022 |
| Fórmula Molecular | C20H24O5 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 344.162 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12 |
| Inchi | InChI=1S/C20H24O5/c1-6-9(2)19(22)24-15-7-10(3)13-8-14(21)11(4)16(13)18-17(15)12(5)20(23)25-18/h6,13-18,21H,3-5,7-8H2,1-2H3/b9-6-/t13-,14-,15-,16-,17+,18+/m0/s1 |
| Inchi Key | SDRJABGPZHYDOV-WPSQCNNFSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.48 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 0 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9134 | Helenium uniflorum | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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