General Characteristics
| NatID | 193 |
| Common Name | 1-Oxo-3, 10-epoxy-5-hydroxy-8-metacryloyloxy-germacra-2,4(15),11(13)-trien-6,12-olide |
| Molecular Formula | C19H20O7 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 360.121 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15+,16-,19+/m0/s1 |
| Inchi Key | QOLGSSCWXRXSJG-FTLZPGDLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.13 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9146 | Centratherum punctatum | No | Very High | Amaya, S., Pereira, J. A., Borkosky, S. A., Valdez, J. C., Bardón, A., & Arena, M. E. (2012). Inhibition of quorum sensing in Pseudomonas aeruginosa by sesquiterpene lactones. Phytomedicine, 19(13), 1173–1177. https://doi.org/10.1016/j.phymed.2012.07.003 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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