General Characteristics
| NatID | 1025 |
| Common Name | NatID_1025 |
| Molecular Formula | C19H20O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| 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(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1 |
| Inchi Key | HTMCLLSRQWRPTN-OKMRAYSCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.14 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9147 | 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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