General Characteristics
| NatID | 1150 |
| Common Name | NatID_1150 |
| Molecular Formula | C17H22O8 |
| Chemical Class | Dihydrofurans > Furanones |
| Molecular Weight | 354.131 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@]1(C)C[C@H](O)C2=C(CO)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 |
| Inchi | InChI=1S/C17H22O8/c1-9(19)24-16(3)6-11(20)13-10(8-18)14(21)23-12(13)7-15(2)4-5-17(16,22)25-15/h7,11,18,20,22H,4-6,8H2,1-3H3/b12-7+/t11-,15+,16+,17-/m0/s1 |
| Inchi Key | ZGQYQZSMVWPWJB-HYUUKOIASA-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 |
|---|---|---|---|---|
| 9346 | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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