General Characteristics
2D structure
NatID 1745
Common Name NatID_1745
Molecular Formula C21H23NO4
Chemical Class Carboxylic acids and derivatives > Amino acids, peptides, and analogues
Molecular Weight 353.163 g/mol
Other names 35661-60-0

 

Representations
Smiles CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
Inchi InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1
Inchi Key CBPJQFCAFFNICX-IBGZPJMESA-N
3D Structure

 

Calculated Properties
clogP 4.02
TPSA 75.63
HBD 2
HBA 3
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10469 Boana pulchella No Low Siano, A., Húmpola, M. V., de Oliveira, E., Albericio, F., Simonetta, A. C., Lajmanovich, R., & Tonarelli, G. G. (2014). Antimicrobial Peptides from Skin Secretions of Hypsiboas pulchellus (Anura: Hylidae). Journal of Natural Products, 77(4), 831–841. https://doi.org/10.1021/np4009317

 

Bioassay ID NPASS ID Target Activity type Activity