General Characteristics
| NatID | 1146 |
| Common Name | NatID_1146 |
| Molecular Formula | C17H22O8 |
| Chemical Class | Dihydrofurans > Furanones |
| Molecular Weight | 354.131 g/mol |
| Other names | 76215-51-5 |
Representations
| Smiles | CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@H]2O)OC1=O |
| Inchi | InChI=1S/C17H22O8/c1-9(18)23-8-10-13-11(19)6-16(3,21)17(22)5-4-15(2,25-17)7-12(13)24-14(10)20/h7,11,19,21-22H,4-6,8H2,1-3H3/b12-7+/t11-,15-,16-,17+/m1/s1 |
| Inchi Key | VXLRPFBAXXIUFB-IJPOXMSBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.06 |
| TPSA | 122.52 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9342 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| 9677 | Lessingianthus mollissimus | No | Unknown | Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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