General Characteristics
| NatID | 1786 |
| Common Name | NatID_1786 |
| Molecular Formula | C15H11Br4N3O2 |
| Chemical Class | Indoles and derivatives > Hydroxyindoles |
| Molecular Weight | 580.758 g/mol |
| Other names | 1610046-66-6 |
Representations
| Smiles | O=C(NCCc1c(Br)[nH]c2cc(Br)cc(O)c12)c1cc(Br)c(Br)[nH]1 |
| Inchi | InChI=1S/C15H11Br4N3O2/c16-6-3-9-12(11(23)4-6)7(13(18)21-9)1-2-20-15(24)10-5-8(17)14(19)22-10/h3-5,21-23H,1-2H2,(H,20,24) |
| Inchi Key | ZJNDPULCKBZNSJ-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.22 |
| TPSA | 80.91 |
| HBD | 4 |
| HBA | 2 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 3 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10511 | 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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