General Characteristics
| NatID | 1248 |
| Common Name | NatID_1248 |
| Molecular Formula | C20H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 378.168 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)/C(=C/CO)CO)[C@@H]12 |
| Inchi | InChI=1S/C20H26O7/c1-10-4-5-14(23)20(3)8-13(26-19(25)12(9-22)6-7-21)15-11(2)18(24)27-17(15)16(10)20/h4,6,13-17,21-23H,2,5,7-9H2,1,3H3/b12-6+/t13-,14-,15-,16-,17+,20+/m1/s1 |
| Inchi Key | GWJXGILYDSNHLU-WJVSDBCXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.64 |
| TPSA | 113.29 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9538 | 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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