General Characteristics
| 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 |
|---|---|---|---|---|
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