Características Generales
| NatID | 616 |
| Nombre Común | NatID_616 |
| Fórmula Molecular | C17H23F3O3 |
| Tipo Químico | Prenol lipids > Sesquiterpenoids |
| Peso Molecular | 332.160 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(OC(=O)C(F)(F)F)[C@@H]2C1 |
| Inchi | InChI=1S/C17H23F3O3/c1-11(10-21)12-5-8-15(2)6-4-7-16(3,13(15)9-12)23-14(22)17(18,19)20/h10,12-13H,1,4-9H2,2-3H3/t12-,13-,15-,16-/m1/s1 |
| Inchi Key | SMRVTGNDNFJOGY-RRCSTGOVSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 4.21 |
| TPSA | 43.37 |
| HBD | 0 |
| HBA | 3 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 0 |
| Átomos pesados | 23 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9704 | Flourensia oolepis | No | Unknown | Donadel, O. J., Guerreiro, E., María, A. O., Wendel, G., Enriz, R. D., Giordano, O. S., & Tonn, C. E. (2005). Gastric cytoprotective activity of ilicic aldehyde: Structure–activity relationships. Bioorganic & Medicinal Chemistry Letters, 15(15), 3547–3550. https://doi.org/10.1016/j.bmcl.2005.05.053 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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