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