Características Generales
| NatID | 1778 |
| Nombre Común | NatID_1778 |
| Fórmula Molecular | C25H15Br5F3N3O4 |
| Tipo Químico | Indoles and derivatives > Indoles |
| Peso Molecular | 872.693 g/mol |
| Otros nombres | 1609960-28-2 |
Representaciones
| Smiles | CO[C@](C(=O)O[C@H]1NC(=O)c2c(Br)c(Br)c(Br)n2[C@H]1c1c(Br)[nH]c2ccc(Br)cc12)(c1ccccc1)C(F)(F)F |
| Inchi | InChI=1S/C25H15Br5F3N3O4/c1-39-24(25(31,32)33,10-5-3-2-4-6-10)23(38)40-22-17(14-12-9-11(26)7-8-13(12)34-19(14)29)36-18(21(37)35-22)15(27)16(28)20(36)30/h2-9,17,22,34H,1H3,(H,35,37)/t17-,22+,24-/m0/s1 |
| Inchi Key | GPALXXJEJIDKGW-YJGRUCBDSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 8.09 |
| TPSA | 85.35 |
| HBD | 2 |
| HBA | 5 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 4 |
| Átomos pesados | 40 |
| Carbociclos Aromáticos | 2 |
| Heterociclos Aromáticos | 2 |
| Número de NO | 7 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10503 | 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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