General Characteristics
| NatID | 1783 |
| Common Name | NatID_1783 |
| Molecular Formula | C15H8Br5N3O2 |
| Chemical Class | Indoles and derivatives > Indoles |
| Molecular Weight | 656.653 g/mol |
| Other names | 1610046-63-3 |
Representations
| Smiles | O=C1N[C@H](O)[C@H](c2c(Br)[nH]c3ccc(Br)cc23)n2c(Br)c(Br)c(Br)c21 |
| Inchi | InChI=1S/C15H8Br5N3O2/c16-4-1-2-6-5(3-4)7(12(19)21-6)10-14(24)22-15(25)11-8(17)9(18)13(20)23(10)11/h1-3,10,14,21,24H,(H,22,25)/t10-,14+/m0/s1 |
| Inchi Key | DEYRSKKACWHNTP-IINYFYTJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.43 |
| TPSA | 70.05 |
| HBD | 3 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 3 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10508 | 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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