General Characteristics
2D structure
NatID 1642
Common Name NatID_1642
Molecular Formula C47H77N13O14
Chemical Class Polypeptides
Molecular Weight 1047.571 g/mol
Other names 2952692-54-3

 

Representations
Smiles CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
Inchi InChI=1S/C47H77N13O14/c1-7-24(4)37(59-44(72)36(48)26(6)62)45(73)57-32(21-27-12-14-28(63)15-13-27)46(74)60-19-9-11-34(60)43(71)56-31(20-23(2)3)41(69)55-30(10-8-18-52-47(50)51)40(68)58-33(22-61)42(70)53-25(5)39(67)54-29(38(49)66)16-17-35(64)65/h12-15,23-26,29-34,36-37,61-63H,7-11,16-22,48H2,1-6H3,(H2,49,66)(H,53,70)(H,54,67)(H,55,69)(H,56,71)(H,57,73)(H,58,68)(H,59,72)(H,64,65)(H4,50,51,52)/t24-,25-,26+,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1
Inchi Key GKRWEVSNJDVMJS-XQWSQTCASA-N
3D Structure

 

Calculated Properties
clogP -4.25
TPSA 453.01
HBD 16
HBA 15
Rotatable Bonds 31
Aromatic Rings 1
Heavy Atoms 74
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 27

 

Experiments
EID Source Semisynthetic? Confidence level References
10340 Pleurodema somuncurense No Low Cancelarich, N. L., Wilke, N., Fanani, M. L., Moreira, D. C., Pérez, L. O., Alves Barbosa, E., Plácido, A., Socodato, R., Portugal, C. C., Relvas, J. B., de la Torre, B. G., Albericio, F., Basso, N. G., Leite, J. R., & Marani, M. M. (2020). Somuncurins: Bioactive Peptides from the Skin of the Endangered Endemic Patagonian Frog Pleurodema somuncurense. Journal of Natural Products, 83(4), 972–984. https://doi.org/10.1021/acs.jnatprod.9b00906

 

Bioassay ID NPASS ID Target Activity type Activity