General Characteristics
2D structure
NatID 1746
Common Name NatID_1746
Molecular Formula C58H95N13O16
Chemical Class Polypeptides
Molecular Weight 1229.702 g/mol
Other names 444333-93-1

 

Representations
Smiles CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
Inchi InChI=1S/C58H95N13O16/c1-31(2)25-39(63-46(74)29-62-49(77)36(60)19-21-45(61)73)51(79)68-42(27-33(5)6)57(85)71-24-14-18-44(71)55(83)70-48(34(7)8)56(84)67-40(26-32(3)4)52(80)64-37(20-22-47(75)76)50(78)69-43(30-72)54(82)66-41(28-35-15-10-9-11-16-35)53(81)65-38(58(86)87)17-12-13-23-59/h9-11,15-16,31-34,36-44,48,72H,12-14,17-30,59-60H2,1-8H3,(H2,61,73)(H,62,77)(H,63,74)(H,64,80)(H,65,81)(H,66,82)(H,67,84)(H,68,79)(H,69,78)(H,70,83)(H,75,76)(H,86,87)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
Inchi Key ZMLAKQOANQHFEF-QNBPNCJISA-N
3D Structure

 

Calculated Properties
clogP -2.33
TPSA 472.17
HBD 15
HBA 16
Rotatable Bonds 40
Aromatic Rings 1
Heavy Atoms 87
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 29

 

Experiments
EID Source Semisynthetic? Confidence level References
10470 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