General Characteristics
| NatID | 977 |
| Common Name | NatID_977 |
| Molecular Formula | C15H20O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 264.136 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)C(C(O)CC(C)=O)=CC[C@H]12 |
| Inchi | InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8,12-14,17H,3,5-7H2,1-2H3/t8-,12+,13?,14-/m0/s1 |
| Inchi Key | FVJAKCWZKUQZHO-WCBFBDHRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.78 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9070 | 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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