General Characteristics
| NatID | 1253 |
| Common Name | NatID_1253 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 358.142 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](OC(=O)C2=CC(O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12 |
| Inchi | InChI=1S/C20H22O6/c1-9-4-15-18(11(3)19(22)25-15)16(5-10(2)14-7-13(9)14)26-20(23)12-6-17(21)24-8-12/h4,6,13-18,21H,2-3,5,7-8H2,1H3/b9-4-/t13-,14+,15+,16+,17?,18-/m0/s1 |
| Inchi Key | LLSFCQJEAXYIHK-DTGUAVARSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.81 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9543 | 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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