Showing entry for Baicalin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0031558
Compound NameBaicalin
Structure
FormulaC21H18O11
InchiKeyIKIIZLYTISPENI-ZFORQUDYSA-N
SMILESOC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InchiInChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
IUPAC(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Weight446.08
Pubchem Id64982
Chembl IdCHEMBL485818
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 0XE
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
P21589 BXGT008669 5'-nucleotidase reviewed NT5E Enzyme - - - -
P02879 BXGT005982 Ricin reviewed - - - - -
Binding DB 50242173
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 BXGT019667 Aurora kinase B reviewed Kinase AURKB - 12190 - -
reviewed BXGT006445 Cyclin-dependent kinase 1 reviewed Kinase CDK1 - 14360 - -
reviewed BXGT009777 5-hydroxytryptamine receptor 7 reviewed G-protein coupled receptor HTR7 - >200000 - -
reviewed BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP - 12000 - -
reviewed BXGT009187 Dipeptidyl peptidase 4 reviewed Enzyme DPP4 - 225000 - -
reviewed BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP - 12300 - -
CHEMBL CHEMBL485818
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
P14635 BXGT008031 G2/mitotic-specific cyclin-B1 reviewed Enzyme modulator CCNB1 IC50 '=' 14360 nM
P06493 BXGT006445 Cyclin-dependent kinase 1 reviewed Kinase CDK1 IC50 '=' 14360 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 61 %
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Activity '=' 71 %
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 27 %
P27487 BXGT009187 Dipeptidyl peptidase 4 reviewed Enzyme DPP4 IC50 '=' 225000 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 87 %
P34969 BXGT009777 5-hydroxytryptamine receptor 7 reviewed G-protein coupled receptor HTR7 IC50 '>' 200000 nM
Q92887 BXGT019389 Canalicular multispecific organic anion transporter 1 reviewed Transporter ABCC2 Activity '=' 34 %
P35030 BXGT009784 Trypsin-3 reviewed Enzyme PRSS3 IC50 '>' 1000000 nM
P07478 BXGT006630 Trypsin-2 reviewed Enzyme PRSS2 IC50 '>' 1000000 nM
P07477 BXGT006629 Trypsin-1 reviewed Enzyme PRSS1 IC50 '>' 1000000 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 81 %
P35030 BXGT009784 Trypsin-3 reviewed Enzyme PRSS3 Activity - - -
P07478 BXGT006630 Trypsin-2 reviewed Enzyme PRSS2 Activity - - -
P07477 BXGT006629 Trypsin-1 reviewed Enzyme PRSS1 Activity - - -
Q16445 BXGT013629 Gamma-aminobutyric acid receptor subunit alpha-6 reviewed Ion channel GABRA6 Ki '=' 77624 nM
P31644 BXGT009557 Gamma-aminobutyric acid receptor subunit alpha-5 reviewed Ion channel GABRA5 Ki '=' 77624 nM
P47869 BXGT010590 Gamma-aminobutyric acid receptor subunit alpha-2 reviewed Ion channel GABRA2 Ki '=' 77624 nM
P78334 BXGT011834 Gamma-aminobutyric acid receptor subunit epsilon reviewed Ion channel GABRE Ki '=' 77624 nM
P18505 BXGT008409 Gamma-aminobutyric acid receptor subunit beta-1 reviewed Ion channel GABRB1 Ki '=' 77624 nM
Q8N1C3 BXGT018498 Gamma-aminobutyric acid receptor subunit gamma-1 reviewed Ion channel GABRG1 Ki '=' 77624 nM
O14764 BXGT004094 Gamma-aminobutyric acid receptor subunit delta reviewed Ion channel GABRD Ki '=' 77624 nM
O00591 BXGT003939 Gamma-aminobutyric acid receptor subunit pi reviewed Ion channel GABRP Ki '=' 77624 nM
P34903 BXGT009769 Gamma-aminobutyric acid receptor subunit alpha-3 reviewed Ion channel GABRA3 Ki '=' 77624 nM
Q9UN88 BXGT021783 Gamma-aminobutyric acid receptor subunit theta reviewed Ion channel GABRQ Ki '=' 77624 nM
Q99928 BXGT019975 Gamma-aminobutyric acid receptor subunit gamma-3 reviewed Ion channel GABRG3 Ki '=' 77624 nM
P48169 BXGT010622 Gamma-aminobutyric acid receptor subunit alpha-4 reviewed Ion channel GABRA4 Ki '=' 77624 nM
P28472 BXGT009260 Gamma-aminobutyric acid receptor subunit beta-3 reviewed Ion channel GABRB3 Ki '=' 77624 nM
P18507 BXGT008411 Gamma-aminobutyric acid receptor subunit gamma-2 reviewed Ion channel GABRG2 Ki '=' 77624 nM
P47870 BXGT010591 Gamma-aminobutyric acid receptor subunit beta-2 reviewed Ion channel GABRB2 Ki '=' 77624 nM
P14867 BXGT008061 Gamma-aminobutyric acid receptor subunit alpha-1 reviewed Ion channel GABRA1 Ki '=' 77624 nM
Q63120 BXGT016061 Canalicular multispecific organic anion transporter 1 reviewed - Abcc2 Ki '=' 7950 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP IC50 '=' 12000 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 83 %
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP IC50 '=' 12300 nM
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 67 %
P48147 BXGT010620 Prolyl endopeptidase reviewed Enzyme PREP Inhibition '=' 60 %
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 20 %
P31749 BXGT009574 RAC-alpha serine/threonine-protein kinase reviewed Kinase AKT1 Activity - - -
O94956 BXGT005343 Solute carrier organic anion transporter family member 2B1 reviewed Transporter SLCO2B1 Inhibition '=' 59 %
Q9UGI9 BXGT021682 5'-AMP-activated protein kinase subunit gamma-3 reviewed Enzyme modulator PRKAG3 Activity - - -
Q13131 BXGT013314 5'-AMP-activated protein kinase catalytic subunit alpha-1 reviewed Kinase PRKAA1 Activity - - -
Q9Y478 BXGT022271 5'-AMP-activated protein kinase subunit beta-1 reviewed Kinase PRKAB1 Activity - - -
Q9UGJ0 BXGT021683 5'-AMP-activated protein kinase subunit gamma-2 reviewed Enzyme modulator PRKAG2 Activity - - -
P54619 BXGT011060 5'-AMP-activated protein kinase subunit gamma-1 reviewed Kinase PRKAG1 Activity - - -
O43741 BXGT004620 5'-AMP-activated protein kinase subunit beta-2 reviewed Enzyme modulator PRKAB2 Activity - - -
P54646 BXGT011062 5'-AMP-activated protein kinase catalytic subunit alpha-2 reviewed Kinase PRKAA2 Activity - - -
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Activity '=' 45 %
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 Ki '=' 25400 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00142 Purslane Portulaca oleracea Herbs and Spices
BXGF00149 Peach Prunus persica Fruits
BXGF01106 Euphorbia fortissima Euphorbia fortissima Medicinal Plant
BXGF01328 Theobroma speciosum Theobroma speciosum Medicinal Plant
BXGF01820 Androsace septentrionalis Androsace septentrionalis Others
BXGF01886 Crambe hispanica subsp. abyssinica Crambe hispanica subsp. abyssinica Human Edible Plant
BXGF01911 Bupleurum scorzonerifolium Bupleurum scorzonerifolium Medicinal Plant
BXGF02087 Utricularia vulgaris Utricularia vulgaris Medicinal Plant
BXGF02167 Scutellaria barbata Scutellaria barbata Medicinal Plant
BXGF02185 Calocephalus knappii Calocephalus knappii Others
BXGF02325 Helichrysum lindleyi Helichrysum lindleyi Others
BXGF02490 Stizophyllum riparium Stizophyllum riparium Others
BXGF03152 Sophora japonica Sophora japonica Medicinal Plant
BXGF03158 Rheum officinale Rheum officinale Medicinal Plant
BXGF03988 Rheum coreanum Rheum coreanum Others
BXGF04155 Vincetoxicum amplexicaule Vincetoxicum amplexicaule Others
BXGF04230 Sigesbeckia pubescens Sigesbeckia pubescens Others
BXGF04498 Cussonia racemosa Cussonia racemosa Others
BXGF04539 Rheum palmatum Rheum palmatum Medicinal Plant
BXGF04691 Oroxylum indicum Oroxylum indicum Medicinal Plant
BXGF04750 Scutellaria baicalensis Scutellaria baicalensis Medicinal Plant
BXGF04768 Sigesbeckia glabrescens Sigesbeckia glabrescens Medicinal Plant
BXGF04875 Bupleurum chinense Bupleurum chinense Medicinal Plant
BXGF04964 Chrysanthemum morifolium Chrysanthemum morifolium Medicinal Plant
BXGF04981 Bupleurum falcatum Bupleurum falcatum Medicinal Plant
BXGF05185 Parinari campestris Parinari campestris Human Edible Plant
BXGF05204 Erigeron breviscapus Erigeron breviscapus Medicinal Plant
BXGF05330 Arum ternatum thunb Arum ternatum thunb Others
BXGF05526 Salvia miltiorrhiza Salvia miltiorrhiza Medicinal Plant
BXGF05617 Astragalus trojanus Astragalus trojanus Medicinal Plant
BXGF05841 Aloe saponaria Aloe saponaria Medicinal Plant
BXGF05877 Rheum tanguticum Rheum tanguticum Medicinal Plant
BXGF06151 Scutellaria lateriflora Scutellaria lateriflora 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