General Characteristics
| NatID | 1784 |
| Common Name | NatID_1784 |
| Molecular Formula | C16H10Br5N3O2 |
| Chemical Class | Indoles and derivatives > Indoles |
| Molecular Weight | 670.669 g/mol |
| Other names | 1610046-64-4 |
Representations
| Smiles | CO[C@H]1NC(=O)c2c(Br)c(Br)c(Br)n2[C@H]1c1c(Br)[nH]c2ccc(Br)cc12 |
| Inchi | InChI=1S/C16H10Br5N3O2/c1-26-16-11(8-6-4-5(17)2-3-7(6)22-13(8)20)24-12(15(25)23-16)9(18)10(19)14(24)21/h2-4,11,16,22H,1H3,(H,23,25)/t11-,16+/m0/s1 |
| Inchi Key | OZUXGRGTSROPBA-MEDUHNTESA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.09 |
| TPSA | 59.05 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 3 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10509 | 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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