General Characteristics
| NatID | 1020 |
| Common Name | NatID_1020 |
| Molecular Formula | C19H20F3NO6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 415.124 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)CNC(=O)C(F)(F)F)[C@H]12 |
| Inchi | InChI=1S/C19H20F3NO6/c1-8-6-11-14(9(2)16(26)28-11)15(18(3)10(8)4-5-12(18)24)29-13(25)7-23-17(27)19(20,21)22/h4-5,8,10-11,14-15H,2,6-7H2,1,3H3,(H,23,27)/t8-,10+,11-,14-,15+,18+/m1/s1 |
| Inchi Key | PYXGTUBFFIUXIS-GRZHRCQJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.48 |
| TPSA | 98.77 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9127 | Artemisia douglasiana | No | Very High | Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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