General Characteristics
| NatID | 1133 |
| Common Name | NatID_1133 |
| Molecular Formula | C22H28O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 420.178 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@H](O3)[C@](C)(O)C[C@@H]2OC(=O)C=C(C)C)OC1=O |
| Inchi | InChI=1S/C22H28O8/c1-12(2)8-18(24)28-16-10-22(5,26)17-6-7-21(4,30-17)9-15-19(16)14(20(25)29-15)11-27-13(3)23/h8-9,16-17,26H,6-7,10-11H2,1-5H3/b15-9+/t16-,17-,21+,22+/m0/s1 |
| Inchi Key | YEAMHTXHQKLSML-JZDYHBAKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.26 |
| TPSA | 108.36 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9316 | Vernonanthura pinguis | No | Unknown | Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||