General Characteristics
| NatID | 1259 |
| Common Name | NatID_1259 |
| Molecular Formula | C20H24O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 328.167 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12 |
| Inchi | InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-7-11(3)14-9-15(14)12(4)8-17-18(16)13(5)20(22)24-17/h6,8,14-18H,3,5,7,9H2,1-2,4H3/b10-6+,12-8-/t14-,15+,16-,17-,18-/m1/s1 |
| Inchi Key | QKDQJZOOQLFUKX-OJHKDIARSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.50 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9549 | 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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