General Characteristics
| NatID | 1027 |
| Common Name | NatID_1027 |
| Molecular Formula | C20H22O7 |
| Chemical Class | Fatty Acyls > Fatty acid esters |
| Molecular Weight | 374.137 g/mol |
| Other names |
Representations
| Smiles | C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O)O2 |
| Inchi | InChI=1S/C20H22O7/c1-6-9(2)18(23)25-13-8-20(5)14(21)7-12(27-20)10(3)16(22)17-15(13)11(4)19(24)26-17/h6-7,13,15-17,22H,3-4,8H2,1-2,5H3/b9-6-/t13-,15+,16+,17-,20+/m0/s1 |
| Inchi Key | LEMMNOMGQFFVKL-LFPYARDOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9149 | 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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