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