General Characteristics
2D structure
NatID 165
Common Name Centaureidin
Molecular Formula C18H16O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 360.085 g/mol
Other names

 

Representations
Smiles COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
Inchi InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
Inchi Key BZXULYMZYPRZOG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.60
TPSA 118.59
HBD 3
HBA 8
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10015 Acanthostyles buniifolius No High Muschietti, L., Gorzalczany, S., Ferraro, G., Acevedo, C., & Martino, V. (2001). Phenolic Compounds with Anti-Inflammatory Activity fromEupatorium buniifolium. Planta Medica, 67(08), 743–744. https://doi.org/10.1055/s-2001-18355

 

Bioassay ID NPASS ID Target Activity type Activity