General Characteristics
| NatID | 57 |
| Common Name | Undefined (C2) |
| Molecular Formula | C22H28O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 420.178 g/mol |
| Other names |
Representations
| Smiles | CC=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/t12-,16+,18+,19-,22-/m1/s1 |
| Inchi Key | MFMQQUHMQCGZKX-QUOZZJQTSA-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 |
|---|---|---|---|---|
| 9615 | Vernonanthura nudiflora | No | Unknown | Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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