Showing entry for [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0042640
Compound Name[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate
Structure
FormulaC28H28O13
InchiKeyHEOKFDGOFROELJ-XJVIDBJFSA-N
SMILESCOc1ccc(cc1O)/C=C/c1cc(cc(c1)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O
InchiInChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1
IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Weight572.15
Pubchem Id10076782
Chembl IdCHEMBL113598
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 n.a
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
CHEMBL CHEMBL113598
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
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 FC '=' 1 -
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 FC '=' 1 -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF06095 Rheum undulatum Rheum undulatum 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