General Characteristics
| NatID | 1126 |
| Common Name | NatID_1126 |
| Molecular Formula | C22H28O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 420.178 g/mol |
| Other names |
Representations
| Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 |
| Inchi | InChI=1S/C22H28O8/c1-6-11(2)20(25)28-16-9-12(3)15(24)7-8-22(5)19(30-22)18-17(16)14(21(26)29-18)10-27-13(4)23/h6,12,16,18-19H,7-10H2,1-5H3/b11-6+/t12-,16+,18+,19-,22-/m1/s1 |
| Inchi Key | MFMQQUHMQCGZKX-LHTVKBROSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.20 |
| TPSA | 108.50 |
| HBD | 0 |
| 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 |
|---|---|---|---|---|
| 9309 | 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 |
|---|---|---|---|---|
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