General Characteristics
| NatID | 1780 |
| Common Name | NatID_1780 |
| Molecular Formula | C13H10Br4N2O3 |
| Chemical Class | Carboxylic acids and derivatives > Carboxylic acid derivatives |
| Molecular Weight | 557.742 g/mol |
| Other names | 1610046-60-0 |
Representations
| Smiles | O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1[nH]cc(Br)c1Br |
| Inchi | InChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)12(6)21)9(20)4-19-13(22)11-10(17)8(16)3-18-11/h1-3,9,18,20-21H,4H2,(H,19,22)/t9-/m1/s1 |
| Inchi Key | PMOSWHTYVZFKKA-SECBINFHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.23 |
| TPSA | 85.35 |
| HBD | 4 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10505 | 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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