General Characteristics
| NatID | 72 |
| Common Name | (2R,3R)-3-Acetoxy-5,7,4′-trihydroxyflavanone |
| Molecular Formula | C17H14O7 |
| Chemical Class | Flavonoids > Flavans |
| Molecular Weight | 330.074 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 |
| Inchi | InChI=1S/C17H14O7/c1-8(18)23-17-15(22)14-12(21)6-11(20)7-13(14)24-16(17)9-2-4-10(19)5-3-9/h2-7,16-17,19-21H,1H3/t16-,17+/m1/s1 |
| Inchi Key | WJMRMTQQBTZCNV-SJORKVTESA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.05 |
| TPSA | 113.29 |
| HBD | 3 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9582 | Baccharis aliena | No | Very High | Pacciaroni, A. del V., de los Angeles Gette, M., Derita, M., Ariza-Espinar, L., Gil, R. R., Zacchino, S. A., & Silva, G. L. (2008). Antifungal activity ofHeterothalamus alienus metabolites. Phytotherapy Research, 22(4), 524–528. https://doi.org/10.1002/ptr.2380 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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