General Characteristics
2D structure
NatID 1762
Common Name NatID_1762
Molecular Formula C21H20O12
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 464.095 g/mol
Other names 21637-25-2

 

Representations
Smiles O=c1c(O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Inchi InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
Inchi Key OPJZLUXFQFQYAI-GNPVFZCLSA-N
3D Structure

 

Calculated Properties
clogP -0.54
TPSA 210.51
HBD 8
HBA 12
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 33
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
10487 Heterophyllaea pustulata No Low 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