General Characteristics
2D structure
NatID 1781
Common Name NatID_1781
Molecular Formula C13H10Br4N2O3
Chemical Class Carboxylic acids and derivatives > Carboxylic acid derivatives
Molecular Weight 557.742 g/mol
Other names 1610046-61-1

 

Representations
Smiles O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(Br)[nH]1
Inchi InChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)11(6)21)10(20)4-18-13(22)9-3-8(16)12(17)19-9/h1-3,10,19-21H,4H2,(H,18,22)/t10-/m1/s1
Inchi Key WDBXJXWQJSNSKY-SNVBAGLBSA-N
3D Structure

 

Calculated Properties
clogP 4.23
TPSA 85.35
HBD 4
HBA 3
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10506 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