General Characteristics
2D structure
NatID 69
Common Name Padmatin 3-acetate
Molecular Formula C18H16O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 360.085 g/mol
Other names

 

Representations
Smiles COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O
Inchi InChI=1S/C18H16O8/c1-8(19)25-18-16(23)15-13(22)6-10(24-2)7-14(15)26-17(18)9-3-4-11(20)12(21)5-9/h3-7,17-18,20-22H,1-2H3/t17-,18+/m1/s1
Inchi Key WWYQJKVSCKMFCP-MSOLQXFVSA-N
3D Structure

 

Calculated Properties
clogP 2.06
TPSA 122.52
HBD 3
HBA 8
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9585 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