General Characteristics
| NatID | 1009 |
| Common Name | NatID_1009 |
| Molecular Formula | C15H18O3 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 246.126 g/mol |
| Other names |
Representations
| Smiles | CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 |
| Inchi | InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 |
| Inchi Key | BJPSSVHNEGMBDQ-OAACRXHESA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.42 |
| TPSA | 43.37 |
| HBD | 0 |
| 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 |
|---|---|---|---|---|
| 9113 | 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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