General Characteristics
| NatID | 185 |
| Common Name | Undefined (ref 1e) |
| Molecular Formula | C25H34O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 462.225 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)OC2C=C(C)C(OC(=O)CC(C)C)CC=C(C)CC(OC(=O)C(=CCO)CO)C12 |
| Inchi | InChI=1S/C25H34O8/c1-14(2)10-22(28)31-19-7-6-15(3)11-20(33-25(30)18(13-27)8-9-26)23-17(5)24(29)32-21(23)12-16(19)4/h6,8,12,14,19-21,23,26-27H,5,7,9-11,13H2,1-4H3 |
| Inchi Key | DEVZZDUZMNEGED-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.55 |
| TPSA | 119.36 |
| HBD | 2 |
| HBA | 8 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9846 | Schkuhria pinnata | No | High | Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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