General Characteristics
| NatID | 1787 |
| Common Name | NatID_1787 |
| Molecular Formula | C15H13Br3N2O4 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 521.843 g/mol |
| Other names | 1610046-67-7 |
Representations
| Smiles | COc1ccc(C(=O)C(NC(=O)c2cc(Br)c(Br)[nH]2)OC)cc1Br |
| Inchi | InChI=1S/C15H13Br3N2O4/c1-23-11-4-3-7(5-8(11)16)12(21)15(24-2)20-14(22)10-6-9(17)13(18)19-10/h3-6,15,19H,1-2H3,(H,20,22) |
| Inchi Key | OLXPHISZDGKREQ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.90 |
| TPSA | 80.42 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10512 | 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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