Características Generales
| NatID | 1770 |
| Nombre Común | NatID_1770 |
| Fórmula Molecular | C15H13Br5N2O3 |
| Tipo Químico | Benzene and substituted derivatives > Benzylethers |
| Peso Molecular | 663.684 g/mol |
| Otros nombres | 1609960-20-4 |
Representaciones
| Smiles | CCO[C@H](CNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(O)c(Br)c1 |
| Inchi | InChI=1S/C15H13Br5N2O3/c1-2-25-9(6-3-7(16)13(23)8(17)4-6)5-21-15(24)12-10(18)11(19)14(20)22-12/h3-4,9,22-23H,2,5H2,1H3,(H,21,24)/t9-/m1/s1 |
| Inchi Key | XCSKFROGGVIQPX-SECBINFHSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 6.04 |
| TPSA | 74.35 |
| HBD | 3 |
| HBA | 3 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 2 |
| Átomos pesados | 25 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10495 | Aspidostoma giganteum | No | Low | Patiño C, L. P., Muniain, C., Knott, M. E., Puricelli, L., & Palermo, J. A. (2014). Bromopyrrole Alkaloids Isolated from the Patagonian Bryozoan Aspidostoma giganteum. Journal of Natural Products, 77(5), 1170–1178. https://doi.org/10.1021/np500012y |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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