Showing entry for (-)-Catechingallate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0038705
Compound Name(-)-Catechingallate
Structure
FormulaC22H18O10
InchiKeyLSHVYAFMTMFKBA-CTNGQTDRSA-N
SMILESOc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O
InchiInChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
IUPAC[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular Weight442.09
Pubchem Id6419835
Chembl IdCHEMBL129451
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 50135169
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 BXGT007700 Glucose-6-phosphate 1-dehydrogenase reviewed ZWF1 - 240 - -
reviewed BXGT010923 6-phosphogluconate dehydrogenase, decarboxylating reviewed Enzyme PGD - 1280 - -
CHEMBL CHEMBL129451
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
P41145 BXGT010225 Kappa-type opioid receptor reviewed G-protein coupled receptor OPRK1 Intrinsic activity - - -
P11412 BXGT007700 Glucose-6-phosphate 1-dehydrogenase reviewed - ZWF1 IC50 '=' 240 nM
Q965D5 BXGT019600 Enoyl-acyl-carrier protein reductase unreviewed - fabI IC50 '=' 300 nM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 IC50 '=' 6000 nM
Q965D6 BXGT019601 3-oxoacyl-acyl-carrier protein reductase unreviewed - fabG Activity - - -
P35372 BXGT009823 Mu-type opioid receptor reviewed G-protein coupled receptor OPRM1 Ke '=' 210 nM
P41145 BXGT010225 Kappa-type opioid receptor reviewed G-protein coupled receptor OPRK1 Ke '=' 220 nM
Q965D7 BXGT019602 Beta-hydroxyacyl-ACP dehydratase unreviewed - fabZ IC50 '=' 400 nM
P52209 BXGT010923 6-phosphogluconate dehydrogenase, decarboxylating reviewed Enzyme PGD IC50 '=' 1280 nM
Q965D6 BXGT019601 3-oxoacyl-acyl-carrier protein reductase unreviewed - fabG Ki '=' 6400 nM
Q965D6 BXGT019601 3-oxoacyl-acyl-carrier protein reductase unreviewed - fabG Ki '=' 2800 nM
Q965D6 BXGT019601 3-oxoacyl-acyl-carrier protein reductase unreviewed - fabG IC50 '=' 1000 nM
Q965D7 BXGT019602 Beta-hydroxyacyl-ACP dehydratase unreviewed - fabZ Ki '=' 2800 nM
Q965D5 BXGT019600 Enoyl-acyl-carrier protein reductase unreviewed - fabI Ki '=' 40 nM
P41143 BXGT010223 Delta-type opioid receptor reviewed G-protein coupled receptor OPRD1 Ke '=' 950 nM
P35372 BXGT009823 Mu-type opioid receptor reviewed G-protein coupled receptor OPRM1 Intrinsic activity - - -
P41143 BXGT010223 Delta-type opioid receptor reviewed G-protein coupled receptor OPRD1 Intrinsic activity - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00129 Parsnip Pastinaca sativa Vegetables
BXGF00204 Common grape Vitis vinifera Fruits
BXGF00213 European cranberry Vaccinium oxycoccos Fruits
BXGF00931 Ipomoea digitata Ipomoea digitata Medicinal Plant
BXGF01034 Annona cornifolia Annona cornifolia Human Edible Plant
BXGF01174 Salvia syriaca Salvia syriaca Others
BXGF01204 Solanum laxum Solanum laxum Medicinal Plant
BXGF01456 Eucalyptus melliodora Eucalyptus melliodora Others
BXGF01555 Scutellaria amoena Scutellaria amoena Medicinal Plant
BXGF01614 Goniothalamus malayanus Goniothalamus malayanus Others
BXGF01834 Lysimachia mauritiana Lysimachia mauritiana Others
BXGF01883 Swertia franchetiana Swertia franchetiana Medicinal Plant
BXGF01989 Helipterum roseum Helipterum roseum Others
BXGF02050 Hedysarum connatum Hedysarum connatum Others
BXGF02088 Zanthoxylum tetraspermum Zanthoxylum tetraspermum Medicinal Plant
BXGF02125 Artemisia assoana Artemisia assoana Others
BXGF02183 Dumortiera hirsuta Dumortiera hirsuta Medicinal Plant
BXGF02246 Lepisorus ussuriensis Lepisorus ussuriensis Medicinal Plant
BXGF02295 Alstonia spathulata Alstonia spathulata Others
BXGF02326 Phoebe pittieri Phoebe pittieri Others
BXGF02361 Hypericum laricifolium Hypericum laricifolium Medicinal Plant
BXGF02410 Adiantum lunulatum Adiantum lunulatum Medicinal Plant
BXGF02460 Peltostigma guatemalense Peltostigma guatemalense Others
BXGF02491 Acacia adunca Acacia adunca Others
BXGF02515 Viguiera incana Viguiera incana Others
BXGF02529 Astragalus sempervirens Astragalus sempervirens Others
BXGF02554 Marrubium anisodon Marrubium anisodon Medicinal Plant
BXGF02593 Wikstroemia retusa Wikstroemia retusa Others
BXGF02606 Naucleopsis ternstroemiiflora Naucleopsis ternstroemiiflora Others
BXGF03158 Rheum officinale Rheum officinale Medicinal Plant
BXGF03947 Rumex maritimus Rumex maritimus Medicinal Plant
BXGF03988 Rheum coreanum Rheum coreanum Others
BXGF04209 Chaenomeles sinensis Chaenomeles sinensis Medicinal Plant
BXGF04539 Rheum palmatum Rheum palmatum Medicinal Plant
BXGF05187 Calostephane divaricata Calostephane divaricata Others
BXGF05742 Caragana aurantiaca Caragana aurantiaca Others
BXGF05862 Premna odorata Premna odorata Medicinal Plant
BXGF05877 Rheum tanguticum Rheum tanguticum Medicinal Plant
BXGF06037 Cotyledon secunda Cotyledon secunda Others
BXGF06227 Rauvolfia vomitoria Rauvolfia vomitoria Medicinal Plant
BXGF06237 Gnetum latifolium Gnetum latifolium 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