Detailed information for compound 571516

Basic information

Technical information
  • TDR Targets ID: 571516
  • Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-( hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl] methyl] (2R)-2-hydroxy-2-isobutyl-butanedioat e
  • MW: 726.719 | Formula: C34H46O17
  • H donors: 9 H acceptors: 11 LogP: -0.5 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1
  • InChiKey: GQNUDXCKVPLQBI-KIQVUASESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-hydroxy-2-isobutylbutanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl] ester
  • bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate
  • (2R)-2-hydroxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester
  • bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate
  • 58139-23-4
  • Militarin
  • beta-D-Glucopyranoside, (2-hydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene)bis-, (R)-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0886 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.1333 0.1333
Loa Loa (eye worm) hypothetical protein 0.0059 0.0435 0.0435
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.015 0.1488 0.1488
Trichomonas vaginalis spcc417.12 protein, putative 0.015 0.1488 1
Loa Loa (eye worm) hypothetical protein 0.0886 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Onchocerca volvulus 0.015 0.1488 0.5072
Echinococcus multilocularis carboxylesterase 5A 0.0886 1 1
Loa Loa (eye worm) hypothetical protein 0.013 0.1257 0.1257
Echinococcus multilocularis choline:ethanolamine kinase 0.0217 0.2263 0.2263
Echinococcus granulosus carboxylesterase 5A 0.0886 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0207 0.0207
Loa Loa (eye worm) carboxylesterase 0.0886 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Mycobacterium tuberculosis Carboxylesterase LipT 0.015 0.1488 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.1333 0.1333
Echinococcus granulosus acetylcholinesterase 0.0886 1 1
Brugia malayi Carboxylesterase family protein 0.015 0.1488 0.1488
Brugia malayi MH2 domain containing protein 0.0136 0.1333 0.1333
Loa Loa (eye worm) carboxylesterase 0.015 0.1488 0.1488
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0021 0 0.5
Loa Loa (eye worm) choline/ethanolamine kinase 0.0217 0.2263 0.2263
Schistosoma mansoni hypothetical protein 0.0039 0.0207 0.0207
Onchocerca volvulus 0.015 0.1488 0.5072
Loa Loa (eye worm) hypothetical protein 0.0039 0.0207 0.0207
Loa Loa (eye worm) acetylcholinesterase 1 0.0886 1 1
Echinococcus multilocularis small conductance calcium activated potassium 0.0347 0.3767 0.3767
Trypanosoma cruzi choline kinase 0.0021 0 0.5
Brugia malayi Carboxylesterase family protein 0.015 0.1488 0.1488
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.015 0.1488 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.015 0.1488 0.1488
Echinococcus granulosus neuroligin 0.015 0.1488 0.1488
Echinococcus granulosus family S9 non peptidase ue S09 family 0.015 0.1488 0.1488
Brugia malayi Pax transcription factor protein 2 0.0275 0.2934 0.2934
Onchocerca volvulus 0.0275 0.2934 1
Onchocerca volvulus 0.015 0.1488 0.5072
Echinococcus granulosus choline:ethanolamine kinase 0.0217 0.2263 0.2263
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.015 0.1488 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0217 0.2263 0.2263
Echinococcus granulosus small conductance calcium activated potassium 0.0347 0.3767 0.3767
Trypanosoma cruzi choline ethanolamine kinase, putative 0.0021 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0886 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.015 0.1488 0.1488
Plasmodium vivax choline kinase, putative 0.0217 0.2263 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.015 0.1488 0.1488
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0415 0.0415
Brugia malayi hypothetical protein 0.0173 0.1752 0.1752
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0415 0.0415
Trypanosoma brucei choline kinase 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0347 0.3767 0.3767
Loa Loa (eye worm) hypothetical protein 0.0886 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0415 0.0415
Echinococcus granulosus para nitrobenzyl esterase 0.015 0.1488 0.1488
Toxoplasma gondii phosphotransferase enzyme family protein 0.0217 0.2263 1
Mycobacterium ulcerans carboxylesterase, LipT 0.015 0.1488 0.5
Loa Loa (eye worm) carboxylesterase 0.015 0.1488 0.1488
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Loa Loa (eye worm) hypothetical protein 0.0145 0.1428 0.1428
Echinococcus multilocularis BC026374 protein (S09 family) 0.015 0.1488 0.1488
Plasmodium falciparum choline kinase 0.0217 0.2263 1
Schistosoma mansoni calcium-activated potassium channel 0.0347 0.3767 0.3767
Echinococcus granulosus BC026374 protein S09 family 0.015 0.1488 0.1488
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.015 0.1488 0.1488
Echinococcus granulosus acetylcholinesterase 0.0886 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Schistosoma mansoni BC026374 protein (S09 family) 0.015 0.1488 0.1488
Schistosoma mansoni calcium-activated potassium channel 0.0274 0.2928 0.2928
Onchocerca volvulus 0.0173 0.1752 0.5971
Onchocerca volvulus 0.015 0.1488 0.5072
Brugia malayi Carboxylesterase family protein 0.015 0.1488 0.1488
Giardia lamblia Ethanolamine kinase, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0347 0.3767 0.3767
Leishmania major choline kinase 0.0021 0 0.5
Brugia malayi Carboxylesterase family protein 0.0886 1 1
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0021 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.015 0.1488 0.5
Trypanosoma brucei choline/ethanolamine kinase 0.0021 0 0.5
Onchocerca volvulus 0.015 0.1488 0.5072
Brugia malayi hypothetical protein 0.015 0.1488 0.1488
Echinococcus multilocularis acetylcholinesterase 0.0886 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0415 0.0415
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Schistosoma mansoni acetylcholinesterase 0.015 0.1488 0.1488
Schistosoma mansoni neuroligin 3 (S09 family) 0.015 0.1488 0.1488
Brugia malayi Carboxylesterase family protein 0.015 0.1488 0.1488
Loa Loa (eye worm) hypothetical protein 0.015 0.1488 0.1488
Leishmania major choline/ethanolamine kinase, putative 0.0021 0 0.5
Echinococcus multilocularis neuroligin 0.015 0.1488 0.1488
Loa Loa (eye worm) pax transcription factor protein 2 0.0275 0.2934 0.2934
Schistosoma mansoni gliotactin 0.015 0.1488 0.1488
Loa Loa (eye worm) hypothetical protein 0.0173 0.1752 0.1752

Activities

No activities found for this compound.

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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