Showing entry for Theaflavin 3,3'-digallate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0001746
Compound NameTheaflavin 3,3'-digallate
Structure
FormulaC43H32O20
InchiKeyZEASWHWETFMWCV-UHFFFAOYSA-N
SMILESOC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1
InchiInChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,5
IUPAC2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Molecular Weight868.7
Pubchem Id3589471
Chembl IdCHEMBL1451483
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 50335560
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 BXGT004674 Telomere resolvase ResT reviewed resT - 2730 - -
CHEMBL CHEMBL1451483
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
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 25118 nM
P38398 BXGT010037 Breast cancer type 1 susceptibility protein reviewed Enzyme BRCA1 Potency '=' 50118 nM
P29466 BXGT009349 Caspase-1 reviewed Enzyme CASP1 Potency '=' 39810 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 25118 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 1122 nM
P54132 BXGT011032 Bloom syndrome protein reviewed - BLM Potency '=' 35481 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 14125 nM
O50979 BXGT004674 Telomere resolvase ResT reviewed - resT Inhibition '=' 27 %
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 5011 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 10000 nM
Q99714 BXGT019954 3-hydroxyacyl-CoA dehydrogenase type-2 reviewed Enzyme HSD17B10 Potency '=' 3162 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 19952 nM
P02545 BXGT005889 Prelamin-A/C reviewed - LMNA Potency '=' 35481 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency '=' 1258 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 44668 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 7079 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 35481 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 1000 nM
P51570 BXGT010858 Galactokinase reviewed Kinase GALK1 Potency '=' 2111 nM
P55210 BXGT011110 Caspase-7 reviewed Enzyme CASP7 Potency '=' 15848 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 31622 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 63 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 891 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 31622 nM
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 4466 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 11193 nM
O50979 BXGT004674 Telomere resolvase ResT reviewed - resT Inhibition '=' 32 %
O50979 BXGT004674 Telomere resolvase ResT reviewed - resT Inhibition '=' 70 %
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 281 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 50118 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 18356 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 28 nM
O81014 BXGT005204 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic reviewed - ISPE Potency '=' 26581 nM
O75604 BXGT005139 Ubiquitin carboxyl-terminal hydrolase 2 reviewed Enzyme USP2 Potency '=' 3162 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29092 nM
P16050 BXGT008184 Arachidonate 15-lipoxygenase reviewed Enzyme ALOX15 Potency '=' 794 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 15848 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 5623 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 5623 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 56 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 39810 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 39810 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 19952 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 11220 nM
O50979 BXGT004674 Telomere resolvase ResT reviewed - resT IC50 '=' 2730 nM
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 10000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00038 Tea Camellia sinensis Teas
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