Características Generales
| NatID | 617 |
| Nombre Común | NatID_617 |
| Fórmula Molecular | C15H22O2 |
| Tipo Químico | Lactones > Delta valerolactones |
| Peso Molecular | 234.162 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCC[C@H]3C |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h10,12H,2,4-9H2,1,3H3/t10-,12-,14-,15+/m1/s1 |
| Inchi Key | PIJHVHSSMSPXBS-LTZCYQRMSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.46 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 17 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9701 | 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 |
|---|---|---|---|---|
| Loading... | ||||