General Characteristics
| NatID | 1785 |
| Common Name | NatID_1785 |
| Molecular Formula | C15H6Br5N3O |
| Chemical Class | Pyrrolopyrazines |
| Molecular Weight | 638.643 g/mol |
| Other names | 1610046-65-5 |
Representations
| Smiles | O=c1[nH]cc(-c2c(Br)[nH]c3ccc(Br)cc23)n2c(Br)c(Br)c(Br)c12 |
| Inchi | InChI=1S/C15H6Br5N3O/c16-5-1-2-7-6(3-5)9(13(19)22-7)8-4-21-15(24)12-10(17)11(18)14(20)23(8)12/h1-4,22H,(H,21,24) |
| Inchi Key | XCBXFVUVZQYRSR-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.59 |
| TPSA | 53.06 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 4 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 3 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10510 | 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 |
|---|---|---|---|---|
| Loading... | ||||