General Characteristics
2D structure
NatID 51
Common Name Xantomicrol
Molecular Formula C18H16O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 344.090 g/mol
Other names

 

Representations
Smiles COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
Inchi InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
Inchi Key SAMBWAJRKKEEOR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.90
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10033 Baccharis tucumanensis No High Tonn, C. E., Rossomando, P. C., & Giordano, O. S. (1982). Batudioic acid and flavonoids from Baccharis tucumanensis. Phytochemistry, 21(10), 2599–2600. https://doi.org/10.1016/0031-9422(82)85268-0

 

Bioassay ID NPASS ID Target Activity type Activity