General Characteristics
2D structure
NatID 1770
Common Name NatID_1770
Molecular Formula C15H13Br5N2O3
Chemical Class Benzene and substituted derivatives > Benzylethers
Molecular Weight 663.684 g/mol
Other names 1609960-20-4

 

Representations
Smiles CCO[C@H](CNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(O)c(Br)c1
Inchi InChI=1S/C15H13Br5N2O3/c1-2-25-9(6-3-7(16)13(23)8(17)4-6)5-21-15(24)12-10(18)11(19)14(20)22-12/h3-4,9,22-23H,2,5H2,1H3,(H,21,24)/t9-/m1/s1
Inchi Key XCSKFROGGVIQPX-SECBINFHSA-N
3D Structure

 

Calculated Properties
clogP 6.04
TPSA 74.35
HBD 3
HBA 3
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 25
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10495 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