General Characteristics
| NatID | 973 |
| Common Name | NatID_973 |
| Molecular Formula | C22H25ClO5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 404.139 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C[C@H](C)[C@](O)(C=CCC)[C@H](OC(=O)c3cccc(Cl)c3)C[C@H]12 |
| Inchi | InChI=1S/C22H25ClO5/c1-4-5-9-22(26)13(2)10-18-17(14(3)20(24)27-18)12-19(22)28-21(25)15-7-6-8-16(23)11-15/h5-9,11,13,17-19,26H,3-4,10,12H2,1-2H3/t13-,17+,18-,19+,22+/m0/s1 |
| Inchi Key | OJLBPGMXSHKICJ-HULIQAHOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.09 |
| TPSA | 72.83 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9066 | 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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