General Characteristics
2D structure
NatID 1780
Common Name NatID_1780
Molecular Formula C13H10Br4N2O3
Chemical Class Carboxylic acids and derivatives > Carboxylic acid derivatives
Molecular Weight 557.742 g/mol
Other names 1610046-60-0

 

Representations
Smiles O=C(NC[C@@H](O)c1cc(Br)c(O)c(Br)c1)c1[nH]cc(Br)c1Br
Inchi InChI=1S/C13H10Br4N2O3/c14-6-1-5(2-7(15)12(6)21)9(20)4-19-13(22)11-10(17)8(16)3-18-11/h1-3,9,18,20-21H,4H2,(H,19,22)/t9-/m1/s1
Inchi Key PMOSWHTYVZFKKA-SECBINFHSA-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
10505 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