Características Generales
| NatID | 1756 |
| Nombre Común | NatID_1756 |
| Fórmula Molecular | C11H15BrO3 |
| Tipo Químico | Benzene and substituted derivatives > Phenylpropanes |
| Peso Molecular | 274.020 g/mol |
| Otros nombres | 156663-49-9 |
Representaciones
| Smiles | COc1ccc([C@H](O)[C@@H](C)Br)cc1OC |
| Inchi | InChI=1S/C11H15BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11,13H,1-3H3/t7-,11-/m1/s1 |
| Inchi Key | SPFXCJOKSNXTEG-RDDDGLTNSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.52 |
| TPSA | 38.69 |
| HBD | 1 |
| HBA | 3 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 1 |
| Átomos pesados | 15 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10480 | Virola surinamensis | No | Low | Zacchino, S. A. (1994). Enantioselective Route to Threo 8.0.4’-Type Neolignans: Synthesis of (-)-Virolin. Journal of Natural Products, 57(4), 446–451. https://doi.org/10.1021/np50106a002 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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