General Characteristics
| NatID | 1775 |
| Common Name | NatID_1775 |
| Molecular Formula | C14H8Br4N2O2 |
| Chemical Class | Pyrrolopyrazines |
| Molecular Weight | 551.732 g/mol |
| Other names | 1609960-25-9 |
Representations
| 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 |
| 3D Structure |
Calculated Properties
| clogP | 5.35 |
| TPSA | 46.50 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 3 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 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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