General Characteristics
2D structure
NatID 1589
Common Name NatID_1589
Molecular Formula C28H25BrN4O7
Chemical Class Carboxylic acids and derivatives > Amino acids, peptides, and analogues
Molecular Weight 608.091 g/mol
Other names 202855-03-6

 

Representations
Smiles N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C/c1ccc(O)c(O)c1
Inchi InChI=1S/C28H25BrN4O7/c29-17-2-3-18-16(13-32-20(18)12-17)11-21(28(40)31-6-5-14-1-4-22(34)23(35)8-14)33-27(39)19(30)7-15-9-24(36)26(38)25(37)10-15/h1-10,12-13,21,32,34-38H,11,30H2,(H,31,40)(H,33,39)/b6-5+,19-7-/t21-/m0/s1
Inchi Key ILRKTUIGMMDKBH-DHPKZDIUSA-N
3D Structure

 

Calculated Properties
clogP 3.27
TPSA 201.16
HBD 9
HBA 8
Rotatable Bonds 8
Aromatic Rings 4
Heavy Atoms 40
Aromatic Carbocycles 3
Aromatic Heterocycles 1
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10274 Cliona chilensis No Low Palermo, J. A., Rodríguez Brasco, M. F., Cabezas, E., Balzaretti, V., & Seldes, A. M. (1998). Celenamide E, a Tripeptide Alkaloid from the Patagonian Sponge Cliona chilensis. Journal of Natural Products, 61(4), 488–490. https://doi.org/10.1021/np9701945

 

Bioassay ID NPASS ID Target Activity type Activity