General Characteristics
2D structure
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