General Characteristics
| NatID | 61 |
| Common Name | Undefined (6b) |
| Molecular Formula | C21H28O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 424.173 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(O2)[C@@H](O)[C@H]2OC(=O)C(COC(C)=O)=C12 |
| Inchi | InChI=1S/C21H28O9/c1-10(2)18(24)28-14-8-11(3)21(26)7-6-20(5,30-21)17(23)16-15(14)13(19(25)29-16)9-27-12(4)22/h11,14,16-17,23,26H,1,6-9H2,2-5H3/t11-,14+,16+,17+,20-,21-/m1/s1 |
| Inchi Key | LZFHMJFJDZVGIS-NONOPCCNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.92 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9613 | 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 |
|---|---|---|---|---|
| Loading... | ||||