Showing entry for Bergaptol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0001843
Compound NameBergaptol
Structure
FormulaC11H6O4
InchiKeyGIJHDGJRTUSBJR-UHFFFAOYSA-N
SMILESOC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InchiInChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
IUPAC4-hydroxy-7H-furo[3,2-g]chromen-7-one
Molecular Weight202.17
Pubchem Id5280371
Chembl IdCHEMBL242711
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 8B6
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
A0A166U5H3 BXGT000688 Bergaptol O-methyltransferase unreviewed BMT - - - - -
Binding DB 50209569
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 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 - >500000 - -
reviewed BXGT007716 Cytochrome P450 2A6 reviewed CYP2A6 11600 - - -
reviewed BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 - 24920 - -
CHEMBL CHEMBL242711
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
P11509 BXGT007716 Cytochrome P450 2A6 reviewed - CYP2A6 Ki '=' 11600 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 15848 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Inhibition '=' 98 %
P97697 BXGT012214 Inositol monophosphatase 1 reviewed - Impa1 Potency '=' 2511 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 EC200 '=' 0 uM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 IC50 '>' 500000 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 31622 nM
O95398 BXGT005378 Rap guanine nucleotide exchange factor 3 reviewed Enzyme modulator RAPGEF3 Potency - 89125 nM
Q9Y468 BXGT022270 Lethal(3)malignant brain tumor-like protein 1 reviewed Epigenetic regulator L3MBTL1 Potency '=' 89125 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 12995 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 100000 nM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Inhibition '=' 11 %
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 17782 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 15848 nM
P11308 BXGT007684 Transcriptional regulator ERG reviewed Transcription factor ERG Potency - 5623 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 IC50 '=' 24920 nM
P11509 BXGT007716 Cytochrome P450 2A6 reviewed - CYP2A6 Kinact '=' 0 min-1
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 183 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 23099 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 15848 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 28183 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 19952 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 89125 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00055 Pummelo Citrus maxima Fruits
BXGF00057 Sweet orange Citrus sinensis Fruits
BXGF00131 Parsley Petroselinum crispum Herbs and Spices
BXGF00811 Citrus Fruits
BXGF02106 Citrus medica Citrus medica Medicinal Plant
BXGF02296 Zanthoxylum spinosum Zanthoxylum spinosum Others
BXGF03735 Hansenia weberbaueriana Hansenia weberbaueriana Others
BXGF03865 Hansenia forbesii Hansenia forbesii Others
BXGF03888 Angelica dahurica Angelica dahurica Medicinal Plant
BXGF04900 Ostericum grosseserratum Ostericum grosseserratum Human Edible Plant
BXGF05687 Angelica officinalis Angelica officinalis 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