General Characteristics
2D structure
NatID 1787
Common Name NatID_1787
Molecular Formula C15H13Br3N2O4
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 521.843 g/mol
Other names 1610046-67-7

 

Representations
Smiles COc1ccc(C(=O)C(NC(=O)c2cc(Br)c(Br)[nH]2)OC)cc1Br
Inchi InChI=1S/C15H13Br3N2O4/c1-23-11-4-3-7(5-8(11)16)12(21)15(24-2)20-14(22)10-6-9(17)13(18)19-10/h3-6,15,19H,1-2H3,(H,20,22)
Inchi Key OLXPHISZDGKREQ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.90
TPSA 80.42
HBD 2
HBA 4
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10512 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