General Characteristics
2D structure
NatID 1785
Common Name NatID_1785
Molecular Formula C15H6Br5N3O
Chemical Class Pyrrolopyrazines
Molecular Weight 638.643 g/mol
Other names 1610046-65-5

 

Representations
Smiles O=c1[nH]cc(-c2c(Br)[nH]c3ccc(Br)cc23)n2c(Br)c(Br)c(Br)c12
Inchi InChI=1S/C15H6Br5N3O/c16-5-1-2-7-6(3-5)9(13(19)22-7)8-4-21-15(24)12-10(17)11(18)14(20)23(8)12/h1-4,22H,(H,21,24)
Inchi Key XCBXFVUVZQYRSR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 6.59
TPSA 53.06
HBD 2
HBA 2
Rotatable Bonds 1
Aromatic Rings 4
Heavy Atoms 24
Aromatic Carbocycles 1
Aromatic Heterocycles 3
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10510 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