Showing entry for Coumestrol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0005502
Compound NameCoumestrol
Structure
FormulaC15H8O5
InchiKeyZZIALNLLNHEQPJ-UHFFFAOYSA-N
SMILESOC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InchiInChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
IUPAC5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one
Molecular Weight268.22
Pubchem Id5281707
Chembl IdCHEMBL30707
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 CUE
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
O93874 BXGT005316 17beta-hydroxysteroid dehydrogenase unreviewed 17HSDcl - - 2800 - -
O93874 BXGT005316 17beta-hydroxysteroid dehydrogenase unreviewed 17HSDcl - - - - -
P03372 BXGT006059 Estrogen receptor reviewed ESR1 Nuclear receptor - - - -
P68400 BXGT011599 Casein kinase II subunit alpha reviewed CSNK2A1 Kinase - 200 - -
Binding DB 23451
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 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 - 75.7 - -
reviewed BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 - 18.6 - -
reviewed BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 - 12000 - -
reviewed BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 - 11 - -
reviewed BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 - 2 - -
reviewed BXGT008096 Androgen receptor reviewed Ar - >42657.95 - -
CHEMBL CHEMBL30707
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
Q62986 BXGT016053 Estrogen receptor beta reviewed - Esr2 Activity - - -
P06211 BXGT006424 Estrogen receptor reviewed - Esr1 Activity - - -
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Selectivity '=' 4 -
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Selectivity '=' 4 -
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 IC50 '=' 18 nM
Q9Y253 BXGT022216 DNA polymerase eta reviewed - POLH Potency - 79432 nM
P06746 BXGT006496 DNA polymerase beta reviewed Enzyme POLB Potency '=' 35481 nM
P10253 BXGT007550 Lysosomal alpha-glucosidase reviewed Enzyme GAA Potency '=' 31622 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 25118 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 31622 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 IC50 '=' 75 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 56234 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 6309 nM
P19793 BXGT008515 Retinoic acid receptor RXR-alpha reviewed Nuclear receptor RXRA Potency - 50118 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 14125 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 89125 nM
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 IC50 '=' 2 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 32642 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 50118 nM
P02545 BXGT005889 Prelamin-A/C reviewed - LMNA Potency '=' 14125 nM
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 28183 nM
P08659 BXGT006805 Luciferin 4-monooxygenase reviewed - Potency - 19011 nM
P63165 BXGT011506 Small ubiquitin-related modifier 1 reviewed - SUMO1 IC50 - 14700 nM
P00811 BXGT005666 Beta-lactamase reviewed - ampC Potency '=' 100000 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 10000 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Selectivity '=' 0 -
Q92731 BXGT019366 Estrogen receptor beta reviewed Nuclear receptor ESR2 Selectivity '=' 0 -
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 10000 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 22387 nM
P15207 BXGT008096 Androgen receptor reviewed - Ar IC50 '>' 42657 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 15848 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 15848 nM
P17405 BXGT008304 Sphingomyelin phosphodiesterase reviewed Enzyme SMPD1 Potency - 31622 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 44668 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 7 nM
P56937 BXGT011205 3-keto-steroid reductase reviewed - HSD17B7 Inhibition '=' 5 %
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 100000 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 22387 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 73 %
Q9H0H5 BXGT020436 Rac GTPase-activating protein 1 reviewed Enzyme modulator RACGAP1 IC50 - 32340 nM
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' 3 %
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 25118 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 IC50 '=' 11 nM
P56937 BXGT011205 3-keto-steroid reductase reviewed - HSD17B7 Inhibition '=' 2 %
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 18356 nM
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 9 %
P54132 BXGT011032 Bloom syndrome protein reviewed - BLM Potency '=' 28183 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 16360 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 79432 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 54482 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 23109 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 56234 nM
P35869 BXGT009877 Aryl hydrocarbon receptor reviewed Transcription factor AHR Potency - 50118 nM
P06280 BXGT006433 Alpha-galactosidase A reviewed - GLA Potency '=' 31622 nM
Q14191 BXGT013452 Werner syndrome ATP-dependent helicase reviewed Enzyme WRN Potency - 79432 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 28183 nM
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 44668 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 44668 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 39810 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 28183 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 50118 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' -21 %
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 354 nM
O94956 BXGT005343 Solute carrier organic anion transporter family member 2B1 reviewed Transporter SLCO2B1 Inhibition '=' -41 %
O94925 BXGT005342 Glutaminase kidney isoform, mitochondrial reviewed Enzyme GLS Potency - 7943 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 44668 nM
P39748 BXGT010134 Flap endonuclease 1 reviewed Enzyme FEN1 Potency - 39810 nM
P63165 BXGT011506 Small ubiquitin-related modifier 1 reviewed - SUMO1 IC50 - 66600 nM
P10253 BXGT007550 Lysosomal alpha-glucosidase reviewed Enzyme GAA Potency '=' 35481 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 63095 nM
P39748 BXGT010134 Flap endonuclease 1 reviewed Enzyme FEN1 Potency - 44668 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 17782 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 25118 nM
P19838 BXGT008526 Nuclear factor NF-kappa-B p105 subunit reviewed Transcription factor NFKB1 Potency - 39810 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 15355 nM
P53350 BXGT010984 Serine/threonine-protein kinase PLK1 reviewed Kinase PLK1 Potency - 26679 nM
O75469 BXGT005128 Nuclear receptor subfamily 1 group I member 2 reviewed Nuclear receptor NR1I2 IC50 '=' 12000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00032 Brussel sprouts Brassica oleracea var. gemmifera Vegetables
BXGF00074 Cardamom Elettaria cardamomum Herbs and Spices
BXGF00085 Soy bean Glycine max Soy
BXGF00132 Scarlet bean Phaseolus coccineus Pulses
BXGF00133 Lima bean Phaseolus lunatus Pulses
BXGF00134 Common bean Phaseolus vulgaris Pulses
BXGF00141 Common pea Pisum sativum Pulses
BXGF00151 Pomegranate Punica granatum Fruits
BXGF00178 Spinach Spinacia oleracea Vegetables
BXGF00181 Dandelion Taraxacum officinale Herbs and Spices
BXGF00197 Broad bean Vicia faba Pulses
BXGF00200 Mung bean Vigna radiata Pulses
BXGF00202 Cowpea Vigna unguiculata Pulses
BXGF00251 Other soy product Soy
BXGF00264 Alfalfa Medicago sativa Herbs and Spices
BXGF00481 Black-eyed pea Vigna unguiculata ssp. unguiculata Pulses
BXGF00649 Soy sauce Soy
BXGF00650 Miso Soy
BXGF00651 Tofu Soy
BXGF00691 Soy milk Soy
BXGF00722 Soy yogurt Soy
BXGF00809 Brassicas Vegetables
BXGF00818 Herbs and Spices Herbs and Spices
BXGF00819 Pulses Pulses
BXGF00823 Fruits Fruits
BXGF00824 Green vegetables Vegetables
BXGF00834 Yellow wax bean Phaseolus vulgaris Pulses
BXGF00835 Green bean Phaseolus vulgaris Pulses
BXGF04943 Pueraria lobata Pueraria lobata Medicinal Plant
BXGF05036 ducrosia ismaelis ducrosia ismaelis Others
BXGF05571 Ziziphus jujuba Ziziphus jujuba Medicinal Plant
BXGF05722 Hedysarum polybotrys Hedysarum polybotrys Medicinal Plant
BXGF06079 Pueraria montana var. lobata Pueraria montana var. lobata 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