General Characteristics
| NatID | 1679 |
| Common Name | NatID_1679 |
| Molecular Formula | C18H24Cl3NO4 |
| Chemical Class | Carboxylic acids and derivatives > Amino acids, peptides, and analogues |
| Molecular Weight | 423.077 g/mol |
| Other names | 172806-88-1 |
Representations
| Smiles | CC1=CCC(C)(C)[C@@H]2C(=O)[C@H](C)CC[C@@]2(OC(=O)NC(=O)C(Cl)(Cl)Cl)C1 |
| Inchi | InChI=1S/C18H24Cl3NO4/c1-10-5-7-16(3,4)13-12(23)11(2)6-8-17(13,9-10)26-15(25)22-14(24)18(19,20)21/h5,11,13H,6-9H2,1-4H3,(H,22,24,25)/t11-,13+,17-/m1/s1 |
| Inchi Key | QLXJRFMKDFRWSO-BTJLNZGRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.73 |
| TPSA | 72.47 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10398 | Lippia integrifolia | No | Low | Catalán, C. A. N., de Lampasona, M. E. P., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1995). Trace Constituents of Lippia integrifolia. Journal of Natural Products, 58(11), 1713–1717. https://doi.org/10.1021/np50125a010 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||