General Characteristics
| NatID | 1011 |
| Common Name | NatID_1011 |
| Molecular Formula | C15H22O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 266.152 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8-10,12,18H,4-7H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1 |
| Inchi Key | XOHLQUXJDANHQE-DMFLFAPQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.69 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9118 | 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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