General Characteristics
| NatID | 66 |
| Common Name | (1S*,4R*,8S*,10R*)-1,4-Epoxy-8,10-diacetoxy-1-formyloxy-13-hydroxygermacra-5E,7(11)-dien-6,12-elide |
| Molecular Formula | C18H22O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 382.126 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@H]1C[C@@](C)(O)[C@]2(OC=O)CC[C@](C)(C=C3OC(=O)C(CO)=C31)O2 |
| Inchi | InChI=1S/C18H22O9/c1-10(21)25-13-7-17(3,23)18(24-9-20)5-4-16(2,27-18)6-12-14(13)11(8-19)15(22)26-12/h6,9,13,19,23H,4-5,7-8H2,1-3H3/t13-,16+,17+,18-/m0/s1 |
| Inchi Key | DHSGPJSOXBUHNM-LIRZEXBASA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.24 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9619 | 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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