General Characteristics
| NatID | 1376 |
| Common Name | NatID_1376 |
| Molecular Formula | C22H28O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 404.184 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CO)[C@@H]12 |
| Inchi | InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)10-19-21(15(4)22(26)29-19)18(8-12)28-20(25)9-13(2)11-23/h6,9-10,17-19,21,23H,4,7-8,11H2,1-3,5H3/b12-6+,13-9+,14-10-/t17-,18+,19-,21+/m0/s1 |
| Inchi Key | WEDSOCSUZTUNGQ-NDCHMDHSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.55 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9842 | 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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