Características Generales
| NatID | 1775 |
| Nombre Común | NatID_1775 |
| Fórmula Molecular | C14H8Br4N2O2 |
| Tipo Químico | Pyrrolopyrazines |
| Peso Molecular | 551.732 g/mol |
| Otros nombres | 1609960-25-9 |
Representaciones
| Smiles | COc1c(Br)cc(-c2c[nH]c(=O)c3cc(Br)c(Br)n23)cc1Br |
| Inchi | InChI=1S/C14H8Br4N2O2/c1-22-12-7(15)2-6(3-8(12)16)11-5-19-14(21)10-4-9(17)13(18)20(10)11/h2-5H,1H3,(H,19,21) |
| Inchi Key | WQHMYXSHUNSOEU-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 5.35 |
| TPSA | 46.50 |
| HBD | 1 |
| HBA | 3 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 3 |
| Átomos pesados | 22 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 2 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10500 | 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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