General Characteristics
| NatID | 1010 |
| Common Name | NatID_1010 |
| Molecular Formula | C17H20O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 304.131 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(C)=O)[C@H]12 |
| Inchi | InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 |
| Inchi Key | DCNRYQODUSSOKC-HKHYKUHTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.82 |
| TPSA | 69.67 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9114 | 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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