Detailed information for compound 1797929

Basic information

Technical information
  • TDR Targets ID: 1797929
  • Name: (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tr ihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl ]-3-phenylprop-2-en-1-one
  • MW: 402.395 | Formula: C21H22O8
  • H donors: 5 H acceptors: 6 LogP: 1.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-7-8-14(16(24)10-13)15(23)9-6-12-4-2-1-3-5-12/h1-10,17-22,24-27H,11H2/b9-6+/t17-,18-,19+,20-,21-/m1/s1
  • InChiKey: SYDNPHFWTKACIZ-QXUFBKIYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenylprop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • 1-[2-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-phenylprop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-3-phenylprop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • 1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]-3-phenyl-prop-2-en-1-one
  • KBio1_001728
  • KBio2_001328
  • KBio2_003896
  • KBio2_006464
  • Spectrum3_000172
  • KBioSS_001328
  • KBio3_001163
  • Spectrum_000848
  • DivK1c_006784
  • SDCCGMLS-0066449.P001
  • Spectrum2_000442
  • Spectrum4_001746
  • BSPBio_001663
  • KBioGR_002192
  • SpecPlus_000688
  • SPECTRUM200258
  • Spectrum5_000572
  • SPBio_000484

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
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.0282 0.0282
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 0.132 0.132
Loa Loa (eye worm) hypothetical protein 0.3586 0.9828 0.9828
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0062 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0566 0.1405 0.241
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3586 0.9828 0.9828
Plasmodium falciparum phosphoglucomutase-2 0.0062 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3586 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.0535 0.132 0.132
Brugia malayi hypothetical protein 0.0535 0.132 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1557 0.4169 0.4169
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.0282 0.0282
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2153 0.5831 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3648 1 1
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Giardia lamblia Hypothetical protein 0.2153 0.5831 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.0282 0.2136
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.3648 1 1
Plasmodium falciparum phosphoglycerate mutase, putative 0.0062 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0062 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2091 0.566 0.566
Schistosoma mansoni alpha-glucosidase 0.014 0.0219 0.0219
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Onchocerca volvulus 0.3648 1 1
Mycobacterium leprae conserved hypothetical protein 0.0062 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.3648 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0566 0.1405 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2153 0.5831 1
Toxoplasma gondii phosphoglycerate mutase 0.0062 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0062 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Onchocerca volvulus 0.0535 0.132 0.132
Mycobacterium ulcerans hypothetical protein 0.2153 0.5831 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0062 0 0.5
Onchocerca volvulus 0.0094 0.0091 0.0091
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0062 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0062 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0062 0 0.5
Schistosoma mansoni lozenge 0.0067 0.0015 0.0015
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3586 0.9828 0.9828
Plasmodium vivax phosphoglycerate mutase, putative 0.0062 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3586 0.9828 0.9828
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.0282 0.0282
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.0282 0.0282
Giardia lamblia Hypothetical protein 0.2153 0.5831 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3648 1 1
Treponema pallidum phosphoglyceromutase 0.0062 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0062 0 0.5
Schistosoma mansoni alpha-glucosidase 0.014 0.0219 0.0219
Loa Loa (eye worm) runx1 0.0067 0.0015 0.0015
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1557 0.4169 0.4169
Plasmodium vivax phosphoglucomutase-2, putative 0.0062 0 0.5
Echinococcus multilocularis Protein lozenge 0.0067 0.0015 0.0015
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0062 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 99.51271285 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 107.4256816 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415

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

1 literature reference was collected for this gene.

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