General Characteristics
2D structure
NatID 1742
Common Name NatID_1742
Molecular Formula C48H79N11O15S
Chemical Class Polypeptides
Molecular Weight 1081.548 g/mol
Other names 1593478-97-7

 

Representations
Smiles CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Inchi InChI=1S/C48H79N11O15S/c1-23(2)15-31(54-41(66)30(49)18-29-13-11-10-12-14-29)42(67)50-19-37(63)51-26(7)39(64)53-32(16-24(3)4)43(68)55-33(17-25(5)6)44(69)58-36(22-75)47(72)57-34(20-60)45(70)52-27(8)40(65)56-35(21-61)46(71)59-38(28(9)62)48(73)74/h10-14,23-28,30-36,38,60-62,75H,15-22,49H2,1-9H3,(H,50,67)(H,51,63)(H,52,70)(H,53,64)(H,54,66)(H,55,68)(H,56,65)(H,57,72)(H,58,69)(H,59,71)(H,73,74)/t26-,27-,28+,30-,31-,32-,33-,34-,35-,36-,38-/m0/s1
Inchi Key ZANLEVMECZXPOZ-KSFMMYQOSA-N
3D Structure

 

Calculated Properties
clogP -4.41
TPSA 415.01
HBD 16
HBA 16
Rotatable Bonds 33
Aromatic Rings 1
Heavy Atoms 75
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 26

 

Experiments
EID Source Semisynthetic? Confidence level References
10466 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