Showing entry for Baccharin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0052454
Compound NameBaccharin
Structure
FormulaC23H24O4
InchiKeyBJIVLGIZOMJQRT-GXDHUFHOSA-N
SMILESO=C(Oc1ccc(cc1CC=C(C)C)/C=C/C(=O)O)CCc1ccccc1
InchiInChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
IUPAC(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
Molecular Weight364.17
Pubchem Id9947201
Chembl IdCHEMBL511708
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 50384946
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 BXGT008313 Aldo-keto reductase family 1 member C4 reviewed Enzyme AKR1C4 - 102000 - -
reviewed BXGT010961 Aldo-keto reductase family 1 member C2 reviewed Enzyme AKR1C2 - >100000 - -
reviewed BXGT012787 Aldo-keto reductase family 1 member C1 reviewed Enzyme AKR1C1 - >100000 - -
reviewed BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 - 20000 - -
reviewed BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 - 110 - -
reviewed BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 - 30000 - -
reviewed BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 56 - - -
CHEMBL CHEMBL511708
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
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Inhibition - - -
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 148 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 300 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 46 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 IC50 '=' 110 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 56 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 550 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 105 nM
P52895 BXGT010961 Aldo-keto reductase family 1 member C2 reviewed Enzyme AKR1C2 Inhibition '=' 0 %
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Inhibition '=' 60 %
P17516 BXGT008313 Aldo-keto reductase family 1 member C4 reviewed Enzyme AKR1C4 IC50 '=' 102000 nM
Q04828 BXGT012787 Aldo-keto reductase family 1 member C1 reviewed Enzyme AKR1C1 Inhibition '=' 0 %
Q04828 BXGT012787 Aldo-keto reductase family 1 member C1 reviewed Enzyme AKR1C1 IC50 '>' 100000 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 850 nM
Q99814 BXGT019965 Endothelial PAS domain-containing protein 1 reviewed Transcription factor EPAS1 Inhibition - - -
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Inhibition - - -
P17516 BXGT008313 Aldo-keto reductase family 1 member C4 reviewed Enzyme AKR1C4 Inhibition '=' 40 %
P52895 BXGT010961 Aldo-keto reductase family 1 member C2 reviewed Enzyme AKR1C2 IC50 '>' 100000 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 IC50 '=' 20000 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 Ki '=' 1200 nM
P42330 BXGT010301 Aldo-keto reductase family 1 member C3 reviewed Enzyme AKR1C3 IC50 '=' 30000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01104 Garcinia cambogia Garcinia cambogia Medicinal Plant
BXGF01252 Petasites laevigatus Petasites laevigatus Medicinal Plant
BXGF01404 Sphaeranthus confertifolius Sphaeranthus confertifolius Others
BXGF01556 Ornithoglossum viride Ornithoglossum viride Others
BXGF01606 Schizanthus tricolor Schizanthus tricolor Others
BXGF01631 Anodendron affine Anodendron affine Medicinal Plant
BXGF01669 Hertia cheirifolia Hertia cheirifolia Others
BXGF01720 Cedrela salvadorensis Cedrela salvadorensis Others
BXGF05436 Rubia tetragona Rubia tetragona Others
BXGF05858 Ormosia hosiei Ormosia hosiei Medicinal Plant
BXGF06250 Licaria chrysophylla Licaria chrysophylla Others
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