Características Generales
| NatID | 209 |
| Nombre Común | Undefined (C1) |
| Fórmula Molecular | C17H22O5 |
| Tipo Químico | Organooxygen compounds > Carbonyl compounds |
| Peso Molecular | 306.147 g/mol |
| Otros nombres | 4-hydroxy-3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-(3-methylbutanoyl)benzoic acid |
Representaciones
| Smiles | CC(C)CC(=O)c1cc(C(=O)O)cc(C=CC(C)(C)O)c1O |
| Inchi | InChI=1S/C17H22O5/c1-10(2)7-14(18)13-9-12(16(20)21)8-11(15(13)19)5-6-17(3,4)22/h5-6,8-10,19,22H,7H2,1-4H3,(H,20,21) |
| Inchi Key | CICLVRLIBLLJEX-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.10 |
| TPSA | 94.83 |
| HBD | 3 |
| HBA | 4 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 1 |
| Átomos pesados | 22 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10007 | Ophryosporus charua | No | Unknown | Favier, L., Tonn, C., Guerreiro, E., Rotelli, A., & Pelzer, L. (1998). Anti-Inflammatory Activity of Acetophenones fromOphryosporus axilliflorus. Planta Medica, 64(07), 657–659. https://doi.org/10.1055/s-2006-957543 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||