General Characteristics
| NatID | 453 |
| Common Name | (1R*,5S*,6R*,7R*,8R*,10R*)-1-Hydroxy-8-furoyloxy)-eudesma-3,11(13)-dien-6,12-olide |
| Molecular Formula | C20H22O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 358.142 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12 |
| Inchi | InChI=1S/C20H22O6/c1-10-4-5-14(21)20(3)8-13(25-19(23)12-6-7-24-9-12)15-11(2)18(22)26-17(15)16(10)20/h4,6-7,9,13-17,21H,2,5,8H2,1,3H3/t13-,14-,15-,16-,17+,20+/m1/s1 |
| Inchi Key | ZGQBDTMOECOJJY-LQAKBWQZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.64 |
| TPSA | 85.97 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9532 | 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 |
|---|---|---|---|---|
| Loading... | ||||