General Characteristics
| NatID | 1018 |
| Common Name | NatID_1018 |
| Molecular Formula | C15H20O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CCC(C)=C3[C@H](O)[C@@H]12 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11-13(14(16)12(7)10)9(3)15(17)18-11/h8,10-11,13-14,16H,3-6H2,1-2H3/t8-,10+,11-,13-,14-/m0/s1 |
| Inchi Key | MMSYUBUZOOUQFA-WEQSKNGDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.21 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9125 | 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 |
|---|---|---|---|---|
| Loading... | ||||