General Characteristics
| NatID | 1255 |
| Common Name | NatID_1255 |
| Molecular Formula | C20H22O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 342.147 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](OC(=O)c2ccoc2)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C |
| Inchi | InChI=1S/C20H22O5/c1-10-6-16-18(12(3)19(21)24-16)17(7-11(2)15-8-14(10)15)25-20(22)13-4-5-23-9-13/h4-6,9,12,14-18H,2,7-8H2,1,3H3/b10-6-/t12-,14+,15-,16-,17-,18+/m1/s1 |
| Inchi Key | GLFUKHJNJHUOBR-VONZGWEUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.53 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9545 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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