General Characteristics
| NatID | 1778 |
| Common Name | NatID_1778 |
| Molecular Formula | C25H15Br5F3N3O4 |
| Chemical Class | Indoles and derivatives > Indoles |
| Molecular Weight | 872.693 g/mol |
| Other names | 1609960-28-2 |
Representations
| Smiles | CO[C@](C(=O)O[C@H]1NC(=O)c2c(Br)c(Br)c(Br)n2[C@H]1c1c(Br)[nH]c2ccc(Br)cc12)(c1ccccc1)C(F)(F)F |
| Inchi | InChI=1S/C25H15Br5F3N3O4/c1-39-24(25(31,32)33,10-5-3-2-4-6-10)23(38)40-22-17(14-12-9-11(26)7-8-13(12)34-19(14)29)36-18(21(37)35-22)15(27)16(28)20(36)30/h2-9,17,22,34H,1H3,(H,35,37)/t17-,22+,24-/m0/s1 |
| Inchi Key | GPALXXJEJIDKGW-YJGRUCBDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.09 |
| TPSA | 85.35 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 4 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 2 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10503 | 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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