General Characteristics
2D structure
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