General Characteristics
| NatID | 122 |
| Common Name | Xanthumin |
| Molecular Formula | C17H22O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 306.147 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@H]12 |
| Inchi | InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 |
| Inchi Key | DPSCQKGSAHTWSP-LDYRWJSCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.35 |
| TPSA | 69.67 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9905 | Xanthium orientale | No | High | de Riscala, E. C., Fortuna, M. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1994). Xanthanolides and a bis-norxanthanolide from Xanthium cavanillesii. Phytochemistry, 35(6), 1588–1589. https://doi.org/10.1016/s0031-9422(00)86900-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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