General Characteristics
| NatID | 182 |
| Common Name | Schkuhrin II |
| Molecular Formula | C25H34O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 478.220 g/mol |
| Other names | Undefined (ref 1f) |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(=O)[C@H](O)C(C)C)CC=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12 |
| Inchi | InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/t18-,19+,20+,21+,22+/m0/s1 |
| Inchi Key | QROCDJUXOWBONV-ZSYZGHEHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 139.59 |
| HBD | 3 |
| HBA | 9 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9845 | 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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