General Characteristics
2D structure
NatID 1786
Common Name NatID_1786
Molecular Formula C15H11Br4N3O2
Chemical Class Indoles and derivatives > Hydroxyindoles
Molecular Weight 580.758 g/mol
Other names 1610046-66-6

 

Representations
Smiles O=C(NCCc1c(Br)[nH]c2cc(Br)cc(O)c12)c1cc(Br)c(Br)[nH]1
Inchi InChI=1S/C15H11Br4N3O2/c16-6-3-9-12(11(23)4-6)7(13(18)21-9)1-2-20-15(24)10-5-8(17)14(19)22-10/h3-5,21-23H,1-2H2,(H,20,24)
Inchi Key ZJNDPULCKBZNSJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 5.22
TPSA 80.91
HBD 4
HBA 2
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 1
Aromatic Heterocycles 2
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10511 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