General Characteristics
2D structure
NatID 228
Common Name Rubiadin 1-Methyl Ether
Molecular Formula C16H12O4
Chemical Class Anthracenes > Anthraquinones
Molecular Weight 268.074 g/mol
Other names

 

Representations
Smiles COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O
Inchi InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
Inchi Key NTBUBTCXACOEEC-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.48
TPSA 63.60
HBD 1
HBA 4
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9680 Heterophyllaea pustulata No Very High Núñez Montoya, S. C., Agnese, A. M., & Cabrera, J. L. (2006). Anthraquinone Derivatives from Heterophyllaea pustulata. Journal of Natural Products, 69(5), 801–803. https://doi.org/10.1021/np050181o

 

Bioassay ID NPASS ID Target Activity type Activity