Características Generales
| NatID | 1589 |
| Nombre Común | NatID_1589 |
| Fórmula Molecular | C28H25BrN4O7 |
| Tipo Químico | Carboxylic acids and derivatives > Amino acids, peptides, and analogues |
| Peso Molecular | 608.091 g/mol |
| Otros nombres | 202855-03-6 |
Representaciones
| Smiles | N/C(=C\c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N/C=C/c1ccc(O)c(O)c1 |
| Inchi | InChI=1S/C28H25BrN4O7/c29-17-2-3-18-16(13-32-20(18)12-17)11-21(28(40)31-6-5-14-1-4-22(34)23(35)8-14)33-27(39)19(30)7-15-9-24(36)26(38)25(37)10-15/h1-10,12-13,21,32,34-38H,11,30H2,(H,31,40)(H,33,39)/b6-5+,19-7-/t21-/m0/s1 |
| Inchi Key | ILRKTUIGMMDKBH-DHPKZDIUSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.27 |
| TPSA | 201.16 |
| HBD | 9 |
| HBA | 8 |
| Enlaces Rotables | 8 |
| Anillos aromáticos | 4 |
| Átomos pesados | 40 |
| Carbociclos Aromáticos | 3 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 11 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10274 | Cliona chilensis | No | Low | Palermo, J. A., Rodríguez Brasco, M. F., Cabezas, E., Balzaretti, V., & Seldes, A. M. (1998). Celenamide E, a Tripeptide Alkaloid from the Patagonian Sponge Cliona chilensis. Journal of Natural Products, 61(4), 488–490. https://doi.org/10.1021/np9701945 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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