Showing entry for beta-Thujaplicin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0007028
Compound Namebeta-Thujaplicin
Structure
FormulaC10H12O2
InchiKeyFUWUEFKEXZQKKA-UHFFFAOYSA-N
SMILESCC(C)C1=CC(=O)C(O)=CC=C1
InchiInChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
IUPAC2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Molecular Weight164.2
Pubchem Id3611
Chembl IdCHEMBL48310
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 79632
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 BXGT004132 Protein Mdm4 reviewed Nucleic acid binding MDM4 - 3580 - -
reviewed BXGT019956 BRCA1-associated RING domain protein 1 reviewed BARD1 - 3890 - -
reviewed BXGT004563 Polyphenol oxidase 2 reviewed PPO2 - 90 - -
reviewed BXGT008039 Tyrosinase reviewed Enzyme TYR - 8980 - -
reviewed BXGT004563 Polyphenol oxidase 2 reviewed PPO2 60 - - -
CHEMBL CHEMBL48310
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
P15428 BXGT008121 15-hydroxyprostaglandin dehydrogenase [NAD(+)] reviewed - HPGD Potency '=' 39810 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 631 nM
Q962Y6 BXGT019597 Thioredoxin glutathione reductase unreviewed - TGR Potency '=' 89125 nM
O15151 BXGT004132 Protein Mdm4 reviewed Nucleic acid binding MDM4 IC50 '=' 3580 nM
Q00987 BXGT012559 E3 ubiquitin-protein ligase Mdm2 reviewed Nucleic acid binding MDM2 IC50 '=' 3580 nM
P02791 BXGT005965 Ferritin light chain reviewed - FTL Potency '=' 35481 nM
P00800 BXGT005661 Thermolysin reviewed - npr IC50 '=' 61000 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 2818 nM
P29477 BXGT009355 Nitric oxide synthase, inducible reviewed - Nos2 Inhibition '=' 18 %
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Ratio IC50 '=' 63 -
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 14125 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Km '=' 1160000 nM
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR Inhibition - - -
P08253 BXGT006757 72 kDa type IV collagenase reviewed Enzyme MMP2 Inhibition '=' 90 %
P08254 BXGT006758 Stromelysin-1 reviewed Enzyme MMP3 Inhibition '=' 98 %
P00811 BXGT005666 Beta-lactamase reviewed - ampC Potency '=' 3548 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 1995 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 18356 nM
P16050 BXGT008184 Arachidonate 15-lipoxygenase reviewed Enzyme ALOX15 Potency '=' 39810 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 31622 nM
Q194T2 BXGT013743 Non-structural protein 1 unreviewed - NS1 Potency '=' 17782 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 56234 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 28183 nM
P18054 BXGT008370 Arachidonate 12-lipoxygenase, 12S-type reviewed Enzyme ALOX12 Potency '=' 2511 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 11220 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 15848 nM
P15917 BXGT008169 Lethal factor reviewed - lef Inhibition '=' 66 %
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 12589 nM
P42858 BXGT010341 Huntingtin reviewed - HTT Potency '=' 8912 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Ki '=' 60 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Inhibition '=' 54 %
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 11582 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 8912 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 Km '=' 530000 nM
P09917 BXGT006941 Arachidonate 5-lipoxygenase reviewed Enzyme ALOX5 Inhibition '=' -67 %
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency '=' 12589 nM
Q13547 BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 Ki '>' 2500 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 7943 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 16360 nM
O42713 BXGT004563 Polyphenol oxidase 2 reviewed - PPO2 IC50 '=' 90 nM
Q9X721 BXGT022156 Collagenase ColG reviewed - colG IC50 '=' 24000 nM
P14679 BXGT008039 Tyrosinase reviewed Enzyme TYR IC50 '=' 8980 nM
P00730 BXGT005629 Carboxypeptidase A1 reviewed - CPA1 IC50 '=' 2760 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 14091 nM
Q9UQL6 BXGT021813 Histone deacetylase 5 reviewed Epigenetic regulator HDAC5 Ki '>' 2500 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 22387 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 100000 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 25118 nM
P56524 BXGT011176 Histone deacetylase 4 reviewed Epigenetic regulator HDAC4 Ki '>' 20000 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 2238 nM
Q9UBN7 BXGT021658 Histone deacetylase 6 reviewed Epigenetic regulator HDAC6 Ki '>' 2500 nM
Q9UIF8 BXGT021718 Bromodomain adjacent to zinc finger domain protein 2B reviewed - BAZ2B Potency - 56234 nM
Q969S8 BXGT019613 Polyamine deacetylase HDAC10 reviewed Epigenetic regulator HDAC10 Inhibition - - -
Q9UKV0 BXGT021750 Histone deacetylase 9 reviewed Epigenetic regulator HDAC9 Inhibition - - -
P56524 BXGT011176 Histone deacetylase 4 reviewed Epigenetic regulator HDAC4 Inhibition - - -
Q96DB2 BXGT019639 Histone deacetylase 11 reviewed Epigenetic regulator HDAC11 Inhibition - - -
Q9BY41 BXGT020180 Histone deacetylase 8 reviewed Epigenetic regulator HDAC8 Inhibition - - -
Q8WUI4 BXGT018992 Histone deacetylase 7 reviewed Epigenetic regulator HDAC7 Inhibition - - -
Q9UQL6 BXGT021813 Histone deacetylase 5 reviewed Epigenetic regulator HDAC5 Inhibition - - -
Q92769 BXGT019370 Histone deacetylase 2 reviewed Epigenetic regulator HDAC2 Inhibition - - -
Q9UBN7 BXGT021658 Histone deacetylase 6 reviewed Epigenetic regulator HDAC6 Inhibition - - -
O15379 BXGT004159 Histone deacetylase 3 reviewed Epigenetic regulator HDAC3 Inhibition - - -
Q13547 BXGT013373 Histone deacetylase 1 reviewed Epigenetic regulator HDAC1 Inhibition - - -
P03956 BXGT006120 Interstitial collagenase reviewed Enzyme MMP1 Inhibition '=' 95 %
P22894 BXGT008815 Neutrophil collagenase reviewed Enzyme MMP8 Inhibition '=' 100 %
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 56234 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 50118 nM
Q8IUX4 BXGT018337 DNA dC->dU-editing enzyme APOBEC-3F reviewed Enzyme APOBEC3F Potency - 31622 nM
P14780 BXGT008053 Matrix metalloproteinase-9 reviewed Enzyme MMP9 Inhibition '=' 99 %
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 8199 nM
Q9BY41 BXGT020180 Histone deacetylase 8 reviewed Epigenetic regulator HDAC8 Ki '=' 177 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 11220 nM
Q13148 BXGT013318 TAR DNA-binding protein 43 reviewed - TARDBP Potency - 19952 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 14125 nM
Q92769 BXGT019370 Histone deacetylase 2 reviewed Epigenetic regulator HDAC2 Ki '=' 15 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 6513 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 16353 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00823 Fruits Fruits
BXGF01782 Hesperocyparis goveniana var. abramsiana Hesperocyparis goveniana var. abramsiana Others
BXGF02254 Thuja plicata Thuja plicata Medicinal Plant
BXGF02723 Hesperocyparis macrocarpa Hesperocyparis macrocarpa Others
BXGF06095 Rheum undulatum Rheum undulatum 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