General Characteristics
2D structure
NatID 1782
Common Name NatID_1782
Molecular Formula C13H9Br5N2O3
Chemical Class Carboxylic acids and derivatives > Carboxylic acid derivatives
Molecular Weight 635.653 g/mol
Other names 1610046-62-2

 

Representations
Smiles O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1[nH]c(Br)c(Br)c1Br
Inchi InChI=1S/C13H9Br5N2O3/c14-5-1-4(2-6(15)11(5)22)7(21)3-19-13(23)10-8(16)9(17)12(18)20-10/h1-2,7,20-22H,3H2,(H,19,23)/t7-/m1/s1
Inchi Key YQXSTLRGHIXCFL-SSDOTTSWSA-N
3D Structure

 

Calculated Properties
clogP 5.00
TPSA 85.35
HBD 4
HBA 3
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10507 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