General Characteristics
| NatID | 1258 |
| Common Name | NatID_1258 |
| Molecular Formula | C22H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 402.168 g/mol |
| Other names |
Representations
| Smiles | C=C1C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12 |
| Inchi | InChI=1S/C22H26O7/c1-11-7-18-20(13(3)21(25)28-18)19(8-12(2)17-9-16(11)17)29-22(26)15(10-23)5-6-27-14(4)24/h5,7,16-20,23H,2-3,6,8-10H2,1,4H3/b11-7-,15-5+/t16-,17+,18+,19+,20-/m0/s1 |
| Inchi Key | HTMVQXPNNUTBQR-LODCZOSUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.02 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9548 | 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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