General Characteristics
| NatID | 1019 |
| Common Name | NatID_1019 |
| Molecular Formula | C17H21NO5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 319.142 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)CN)[C@H]12 |
| Inchi | InChI=1S/C17H21NO5/c1-8-6-11-14(9(2)16(21)22-11)15(23-13(20)7-18)17(3)10(8)4-5-12(17)19/h4-5,8,10-11,14-15H,2,6-7,18H2,1,3H3/t8-,10+,11-,14-,15+,17+/m1/s1 |
| Inchi Key | PPCIVGIVKWXAQF-HFBAUZLLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.76 |
| TPSA | 95.69 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9126 | 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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