Showing entry for Astragalin 2'',3''-O-Digallate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0039831
Compound NameAstragalin 2'',3''-O-Digallate
Structure
FormulaC35H28O19
InchiKeyXIJNRDKMQMEBGV-FGQFUJKUSA-N
SMILESOC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InchiInChI=1S/C35H28O19/c36-11-23-27(46)30(52-33(48)13-5-18(40)25(44)19(41)6-13)32(53-34(49)14-7-20(42)26(45)21(43)8-14)35(51-23)54-31-28(47)24-17(39)9-16(38)10-22(24)50-29(31)12-1-3-15(37)4-2-12/h1-10,23,27,30,32,35-46H,11H2/t23-,27-,30+,32-,35+/m1/s1
IUPAC[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
Molecular Weight752.12
Pubchem Id90654760
Chembl IdCHEMBL3236510
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 50004198
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT009770 Bifunctional epoxide hydrolase 2 reviewed Enzyme EPHX2 - 23810 - -
CHEMBL CHEMBL3236510
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P34913 BXGT009770 Bifunctional epoxide hydrolase 2 reviewed Enzyme EPHX2 Inhibition '>' 40 %
P34913 BXGT009770 Bifunctional epoxide hydrolase 2 reviewed Enzyme EPHX2 IC50 '=' 23810 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05520 Euphorbia humifusa Euphorbia humifusa Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease