Detailed information for compound 1521063

Basic information

Technical information
  • TDR Targets ID: 1521063
  • Name: methyl (2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethy l-6-(2,3,5,6-tetramethoxy-4-methylphenyl)oxan e-2-carboxylate
  • MW: 398.447 | Formula: C20H30O8
  • H donors: 1 H acceptors: 2 LogP: 2.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1C)O)C)c1c(OC)c(OC)c(c(c1OC)OC)C
  • InChi: 1S/C20H30O8/c1-9-13(21)10(2)17(20(22)27-8)28-14(9)12-18(25-6)15(23-4)11(3)16(24-5)19(12)26-7/h9-10,13-14,17,21H,1-8H3/t9-,10+,13-,14-,17-/m1/s1
  • InChiKey: XNBRTCLPKYZJOR-INARIHLISA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethyl-6-(2,3,5,6-tetramethoxy-4-methyl-phenyl)tetrahydropyran-2-carboxylate
  • (2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethyl-6-(2,3,5,6-tetramethoxy-4-methylphenyl)-2-tetrahydropyrancarboxylic acid methyl ester
  • (2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethyl-6-(2,3,5,6-tetramethoxy-4-methyl-phenyl)tetrahydropyran-2-carboxylic acid methyl ester
  • methyl (2R,3S,4R,5R,6R)-4-hydroxy-3,5-dimethyl-6-(2,3,5,6-tetramethoxy-4-methyl-phenyl)oxane-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis protein kinase shaggy 0.0318 0.3601 0.3601
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Giardia lamblia Kinase, CMGC GSK 0.0318 0.3601 1
Schistosoma mansoni serine/threonine protein kinase 0.0145 0.1493 0.1493
Trypanosoma brucei protein kinase, putative 0.0318 0.3601 1
Entamoeba histolytica protein kinase domain containing protein 0.0318 0.3601 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.4643 0.4643
Echinococcus granulosus cyclin dependent kinase 1 0.0145 0.1493 0.1493
Loa Loa (eye worm) hypothetical protein 0.0403 0.4643 0.4643
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0318 0.3601 1
Brugia malayi cell division control protein 2 homolog 0.0145 0.1493 0.3215
Giardia lamblia Kinase, CMGC CDK 0.0145 0.1493 0.4145
Trichomonas vaginalis CMGC family protein kinase 0.0145 0.1493 0.4145
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0145 0.1493 0.1493
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0318 0.3601 0.3601
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0318 0.3601 1
Entamoeba histolytica protein kinase, putative 0.0318 0.3601 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0318 0.3601 0.3601
Onchocerca volvulus 0.0318 0.3601 0.5
Echinococcus multilocularis cyclin dependent kinase 5 0.0145 0.1493 0.1493
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0842 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0145 0.1493 0.1493
Trypanosoma brucei cdc2-related kinase 3 0.0145 0.1493 0.4145
Loa Loa (eye worm) hypothetical protein 0.014 0.1437 0.1437
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0318 0.3601 0.3601
Loa Loa (eye worm) hypothetical protein 0.0842 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0318 0.3601 1
Trypanosoma cruzi cdc2-related kinase 1 0.0145 0.1493 0.4145
Trichomonas vaginalis CMGC family protein kinase 0.0145 0.1493 0.4145
Echinococcus granulosus cyclin dependent kinase 0.0145 0.1493 0.1493
Echinococcus granulosus cyclin dependent kinase 5 0.0145 0.1493 0.1493
Trypanosoma cruzi cdc2-related kinase 3 0.0145 0.1493 0.4145
Entamoeba histolytica cell division protein kinase 2, putative 0.0145 0.1493 0.4145
Echinococcus multilocularis cyclin dependent kinase 1 0.0145 0.1493 0.1493
Giardia lamblia Kinase, CMGC GSK 0.0318 0.3601 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0145 0.1493 0.4145
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0318 0.3601 1
Plasmodium falciparum glycogen synthase kinase 3 0.0318 0.3601 1
Echinococcus multilocularis cyclin dependent kinase 0.0145 0.1493 0.1493
Trichomonas vaginalis CMGC family protein kinase 0.0318 0.3601 1
Echinococcus granulosus protein kinase shaggy 0.0318 0.3601 0.3601
Giardia lamblia Kinase, CMGC CDK 0.0145 0.1493 0.4145
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0318 0.3601 0.3601
Echinococcus multilocularis cyclin dependent kinase 1 0.0145 0.1493 0.1493
Trypanosoma cruzi cdc2-related kinase 1 0.0145 0.1493 0.4145
Plasmodium vivax glycogen synthase kinase 3, putative 0.0318 0.3601 1
Brugia malayi hypothetical protein 0.0403 0.4643 1
Plasmodium vivax protein kinase Crk2 0.0145 0.1493 0.4145
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0145 0.1493 0.4145
Trichomonas vaginalis CMGC family protein kinase 0.0318 0.3601 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0145 0.1493 0.4145
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0145 0.1493 0.1493
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0145 0.1493 0.1493
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0145 0.1493 0.1493
Brugia malayi intracellular kinase 0.0318 0.3601 0.7756
Entamoeba histolytica cell division protein kinase 2, putative 0.0145 0.1493 0.4145
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0318 0.3601 0.3601
Plasmodium falciparum protein kinase 5 0.0145 0.1493 0.4145
Trichomonas vaginalis CMGC family protein kinase 0.0145 0.1493 0.4145
Trypanosoma brucei cdc2-related kinase 1 0.0145 0.1493 0.4145
Brugia malayi Protein kinase domain containing protein 0.0145 0.1493 0.3215
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0842 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0145 0.1493 0.4145

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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