General Characteristics
| NatID | 56 |
| Common Name | Chemical transformation of Glaucolide B |
| Molecular Formula | C24H30O10 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 478.184 g/mol |
| Other names |
Representations
| Smiles | CC=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 |
| Inchi | InChI=1S/C24H30O10/c1-7-12(2)21(28)31-16-10-24(6,33-14(4)26)17(27)8-9-23(5)20(34-23)19-18(16)15(22(29)32-19)11-30-13(3)25/h7,16,19-20H,8-11H2,1-6H3/t16-,19-,20+,23+,24+/m0/s1 |
| Inchi Key | IVMHAUCBWSMYCF-SMRRRKIZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.88 |
| TPSA | 134.80 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9616 | 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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