Características Generales
| NatID | 451 |
| Nombre Común | (5R*,6R*,7R*,8R*,11R*)-8-Hydroxyelema-1,3-dien-6,12-olide |
| Fórmula Molecular | C15H22O3 |
| Tipo Químico | Prenol lipids > Diterpenoids |
| Peso Molecular | 250.157 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C[C@]1(C)C[C@@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]1C(=C)C |
| Inchi | InChI=1S/C15H22O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11-,12-,13+,15-/m1/s1 |
| Inchi Key | SHOVXNQCIIOQBN-SAAVVOQKSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.31 |
| TPSA | 46.53 |
| HBD | 1 |
| 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 |
|---|---|---|---|---|
| 9533 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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