Detailed information for compound 1784066

Basic information

Technical information
  • TDR Targets ID: 1784066
  • Name: (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydrox y-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R) -3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • MW: 686.698 | Formula: C32H46O16
  • H donors: 10 H acceptors: 10 LogP: -0.67 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
  • InChiKey: SBVBJPHMDABKJV-PGCJWIIOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis(4-hydroxy-3-methoxy-benzyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butoxy]-6-methylol-tetrahydropyran-3,4,5-triol
  • (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.005 0.5
Brugia malayi Guanylyl cyclase protein 23 0.004 0.0162 0.008
Echinococcus granulosus GPCR family 3 C terminal 0.0068 0.0753 0.066
Leishmania major extracellular receptor, putative 0.004 0.0162 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0753 0.0753
Echinococcus multilocularis glutamate receptor 2 0.004 0.0162 0.0063
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.004 0.0162 0.0063
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Schistosoma mansoni metabotropic glutamate receptor 0.0205 0.3566 0.3772
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0352 0.6596 0.6562
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0068 0.0753 1
Echinococcus granulosus glutamate receptor 2 0.004 0.0162 0.0063
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0478 0.9186 1
Echinococcus multilocularis receptor type guanylyl cyclase 0.004 0.0162 0.0063
Echinococcus granulosus tyrosine kinase 0.004 0.0162 0.0063
Brugia malayi Receptor family ligand binding region containing protein 0.004 0.0162 0.008
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.005 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0518 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.004 0.0162 0.0063
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Brugia malayi metabotropic glutamate receptor type 2 0.0205 0.3566 0.4387
Echinococcus granulosus metabotropic glutamate receptor 2 0.0352 0.6596 0.6562
Schistosoma mansoni hypothetical protein 0.0068 0.0753 0.0655
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0168 0.0007
Echinococcus multilocularis nmda type glutamate receptor 0.004 0.0162 0.0063
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.004 0.0162 0.0063
Loa Loa (eye worm) glutamate receptor 0.0165 0.2752 0.2752
Loa Loa (eye worm) RGC/RGC protein kinase 0.004 0.0162 0.0162
Echinococcus granulosus atrial natriuretic peptide receptor 0.004 0.0162 0.0063
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0099 0.0099
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0108 0.1566 0.1566
Echinococcus granulosus glutamate receptor 2 0.004 0.0162 0.0063
Echinococcus granulosus nmda type glutamate receptor 0.004 0.0162 0.0063
Brugia malayi hypothetical protein 0.004 0.0162 0.008
Trypanosoma cruzi extracellular receptor, putative 0.004 0.0162 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.004 0.0162 0.0063
Echinococcus multilocularis tyrosine kinase 0.004 0.0162 0.0063
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0168 0.0007
Loa Loa (eye worm) RGC/RGC protein kinase 0.004 0.0162 0.0162
Brugia malayi Receptor family ligand binding region containing protein 0.0108 0.1566 0.1857
Onchocerca volvulus Poor gastrulation protein homolog 0.0068 0.0753 1
Entamoeba histolytica hypothetical protein 0.004 0.0162 0.5
Loa Loa (eye worm) glutamate receptor 0.0421 0.8001 0.8001
Loa Loa (eye worm) hypothetical protein 0.0108 0.1566 0.1566
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Echinococcus multilocularis atrial natriuretic peptide receptor 0.004 0.0162 0.0063
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.004 0.0162 0.0063
Loa Loa (eye worm) hypothetical protein 0.0518 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.004 0.0162 0.0063
Echinococcus multilocularis glutamate receptor 2 0.004 0.0162 0.0063
Echinococcus granulosus receptor type guanylyl cyclase 0.004 0.0162 0.0063
Schistosoma mansoni metabotropic glutamate receptor 0.0352 0.6596 0.713
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0068 0.0753 0.0827
Brugia malayi metabotropic GABA-B receptor subtype 2 0.004 0.0162 0.008
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0381 0.7187 0.897
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.004 0.0162 0.0063
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Brugia malayi Metabotropic glutamate receptor precursor. 0.0421 0.8001 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0068 0.0753 0.066
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0162
Loa Loa (eye worm) RGC/RGC protein kinase 0.004 0.0162 0.0162
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.004 0.0162 0.0063
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.004 0.0162 0.0162
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0108 0.1566 0.1566

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) < 3 % Drug metabolism in human Caco2 cells assessed as compound glucuronidation/sulfation at 100 uM after 48 hrs by HPLC analysis ChEMBL. 24417583

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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