General Characteristics
| NatID | 124 |
| Common Name | 4-Oxobedfordiaic Acid |
| Molecular Formula | C15H22O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 250.157 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1 |
| Inchi | InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1 |
| Inchi Key | NIQIMYXBAQAIAT-IINYFYTJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.36 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9062 | Xanthium orientale | No | Very High | Favier, L. S., María, A. O. M., Wendel, G. H., Borkowski, E. J., Giordano, O. S., Pelzer, L., & Tonn, C. E. (2005). Anti-ulcerogenic activity of xanthanolide sesquiterpenes from Xanthium cavanillesii in rats. Journal of Ethnopharmacology, 100(3), 260–267. https://doi.org/10.1016/j.jep.2005.02.042 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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