Showing entry for Xanthotoxol geranyl ether


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0010427
Compound NameXanthotoxol geranyl ether
Structure
FormulaC21H22O4
InchiKeySOVNCTNQAWWYAQ-OQLLNIDSSA-N
SMILESCC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InchiInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
IUPAC9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
Molecular Weight338.4
Pubchem Id5317564
Chembl IdCHEMBL1412710
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 50361381
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 61900 - - -
reviewed BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 - 20400 - -
reviewed BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 61600 - - -
CHEMBL CHEMBL1412710
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
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Inhibition - - -
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 IC50 '=' 20400 nM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Ki '=' 61900 nM
P16050 BXGT008184 Arachidonate 15-lipoxygenase reviewed Enzyme ALOX15 Potency '=' 7943 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 19952 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 8912 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 1258 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 31622 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 18356 nM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Ki '=' 61600 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 50118 nM
Q8WZA2 BXGT019025 Rap guanine nucleotide exchange factor 4 reviewed Enzyme modulator RAPGEF4 Potency - 79432 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 39810 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 4466 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 4466 nM
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 63095 nM
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 15848 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 12589 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29092 nM
Q9Y253 BXGT022216 DNA polymerase eta reviewed - POLH Potency - 17782 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 44668 nM
P63092 BXGT011495 Guanine nucleotide-binding protein G(s) subunit alpha isoforms short reviewed - GNAS Potency - 50118 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 89125 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 15848 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29855 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00054 Lemon Citrus limon Fruits
BXGF00124 Common oregano Origanum vulgare Herbs and Spices
BXGF00206 Ginger Zingiber officinale Herbs and Spices
BXGF00811 Citrus Fruits
BXGF01065 Artemisia capillaris Artemisia capillaris Medicinal Plant
BXGF01470 Pleurospermum rivulorum Pleurospermum rivulorum Medicinal Plant
BXGF01991 Rosa rugosa Rosa rugosa Medicinal Plant
BXGF02106 Citrus medica Citrus medica Medicinal Plant
BXGF02737 Artemisia scoparia Artemisia scoparia Medicinal Plant
BXGF03888 Angelica dahurica Angelica dahurica Medicinal Plant
BXGF04212 Carpesium abrotanoides Carpesium abrotanoides Medicinal Plant
BXGF05687 Angelica officinalis Angelica officinalis Medicinal Plant
BXGF06107 Glehnia littoralis Glehnia littoralis 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