Características Generales
| NatID | 1773 |
| Nombre Común | NatID_1773 |
| Fórmula Molecular | C15H10Br4N2O2 |
| Tipo Químico | Pyrrolopyrazines |
| Peso Molecular | 565.748 g/mol |
| Otros nombres | 1609960-23-7 |
Representaciones
| Smiles | COc1c(Br)cc(-c2cn(C)c(=O)c3cc(Br)c(Br)n23)cc1Br |
| Inchi | InChI=1S/C15H10Br4N2O2/c1-20-6-12(7-3-8(16)13(23-2)9(17)4-7)21-11(15(20)22)5-10(18)14(21)19/h3-6H,1-2H3 |
| Inchi Key | KIGNIOBPWLBOHB-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 5.36 |
| TPSA | 35.64 |
| HBD | 0 |
| HBA | 4 |
| Enlaces Rotables | 2 |
| Anillos aromáticos | 3 |
| Átomos pesados | 23 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 2 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10498 | 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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