General Characteristics
2D structure
NatID 345
Common Name 5-Demethylsinensetin
Molecular Formula C19H18O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 358.105 g/mol
Other names 5-Demethylsinensetin

 

Representations
Smiles COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
Inchi InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3
Inchi Key QEWSAPKRFOFQIU-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.20
TPSA 87.36
HBD 1
HBA 7
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10018 Stevia satureifolia No High Beer, M. F., Frank, F. M., Germán Elso, O., Ernesto Bivona, A., Cerny, N., Giberti, G., Luis Malchiodi, E., Susana Martino, V., Alonso, M. R., Patricia Sülsen, V., & Cazorla, S. I. (2016). Trypanocidal and leishmanicidal activities of flavonoids isolated fromStevia satureiifoliavar.satureiifolia. Pharmaceutical Biology, 54(10), 2188–2195. https://doi.org/10.3109/13880209.2016.1150304

 

Bioassay ID NPASS ID Target Activity type Activity