Showing entry for Aloe emodin 1-beta-D-glucopyranoside


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0027957
Compound NameAloe emodin 1-beta-D-glucopyranoside
Structure
FormulaC21H20O10
InchiKeySJFGNHVZJUSQBX-JNHRPPPUSA-N
SMILESOC[C@H]1O[C@@H](Oc2cc(CO)cc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InchiInChI=1S/C21H20O10/c22-6-8-4-10-15(18(27)14-9(16(10)25)2-1-3-11(14)24)12(5-8)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1
IUPAC8-hydroxy-3-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Molecular Weight432.11
Pubchem Id44339807
Chembl IdCHEMBL325769
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 CHEMBL325769
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 Control '=' 95 %
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Control '=' 95 %
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Control '=' 102 %
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Control '=' 102 %
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Control '<' 107 %
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Control '<' 107 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01126 Polygonum cuspidatum Polygonum cuspidatum Medicinal Plant
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