General Characteristics
| NatID | 1745 |
| Common Name | NatID_1745 |
| Molecular Formula | C21H23NO4 |
| Chemical Class | Carboxylic acids and derivatives > Amino acids, peptides, and analogues |
| Molecular Weight | 353.163 g/mol |
| Other names | 35661-60-0 |
Representations
| Smiles | CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
| Inchi | InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1 |
| Inchi Key | CBPJQFCAFFNICX-IBGZPJMESA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.02 |
| TPSA | 75.63 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10469 | 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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