General Characteristics
| NatID | 1264 |
| Common Name | NatID_1264 |
| Molecular Formula | C20H28O8 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 396.178 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@@H]1[C@H](OC(=O)/C(=C/CO)CO)C[C@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O |
| Inchi | InChI=1S/C20H28O8/c1-10-4-5-14(23)20(3)8-13(28-19(27)12(9-22)6-7-21)15(11(2)18(25)26)17(24)16(10)20/h6,13-17,21-24H,1-2,4-5,7-9H2,3H3,(H,25,26)/b12-6+/t13-,14-,15-,16-,17+,20+/m1/s1 |
| Inchi Key | GKEWHMLVHHLURM-WJVSDBCXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.16 |
| TPSA | 144.52 |
| HBD | 5 |
| HBA | 7 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9554 | 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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