Detailed information for compound 990690

Basic information

Technical information
  • TDR Targets ID: 990690
  • Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2 S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet hyl)oxan-2-yl]oxychromen-4-one
  • MW: 462.403 | Formula: C22H22O11
  • H donors: 6 H acceptors: 7 LogP: 0.83 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
  • InChiKey: GAMYVSCDDLXAQW-MIUGBVLSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
  • 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
  • 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
  • 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

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
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0545648 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0434072 0.421371 0.421371
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0545648 1 1
Toxoplasma gondii hypothetical protein 0.035282 0 0.5
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0434072 0.421371 0.5
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0545648 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0434072 0.421371 0.5
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0545648 1 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0545648 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0434072 0.421371 0.421371
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0434072 0.421371 0.421371
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0545648 1 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0545648 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.0434072 0.421371 0.5
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0545648 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.4 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay ChEMBL. 23354072
IC50 (functional) > 20 uM Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of LPS-induced nitrite accumulation after 24 hrs by Griess reagent method ChEMBL. 19778086
IC50 (functional) > 50 uM Antimalarial activity against Plasmodium yoelii infected in Swiss mouse assessed as inhibition of beta-hematin formation in plasma after 16 hrs by spectrophotometric analysis ChEMBL. 23354072

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23354072

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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