General Characteristics
2D structure
NatID 220
Common Name 1,6-Dihydroxy-7-methoxy-2-methylanthraquinone
Molecular Formula C16H12O5
Chemical Class Anthracenes > Anthraquinones
Molecular Weight 284.068 g/mol
Other names

 

Representations
Smiles COc1cc2c(cc1O)C(=O)c1ccc(C)c(O)c1C2=O
Inchi InChI=1S/C16H12O5/c1-7-3-4-8-13(14(7)18)16(20)10-6-12(21-2)11(17)5-9(10)15(8)19/h3-6,17-18H,1-2H3
Inchi Key WOIOFXQYOYTGGM-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.19
TPSA 83.83
HBD 2
HBA 5
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9685 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