Detailed information for compound 501827

Basic information

Technical information
  • TDR Targets ID: 501827
  • Name: (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3, 7-dimethylocta-2,7-dienyl]-2-(4-hydroxy-3-met hoxyphenyl)-2,3-dihydrochromen-4-one
  • MW: 470.512 | Formula: C26H30O8
  • H donors: 5 H acceptors: 6 LogP: 4.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC(C(=C)C)O)\C
  • InChi: 1S/C26H30O8/c1-13(2)17(27)9-6-14(3)5-8-16-19(29)12-21-22(23(16)30)24(31)25(32)26(34-21)15-7-10-18(28)20(11-15)33-4/h5,7,10-12,17,25-30,32H,1,6,8-9H2,2-4H3/b14-5+/t17?,25-,26+/m0/s1
  • InChiKey: IMLYVWIWEAZRNK-ACNRMZSJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethyl-octa-2,7-dienyl]-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one
  • (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
  • (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethyl-octa-2,7-dienyl]-2-(4-hydroxy-3-methoxy-phenyl)-2,3-dihydrochromen-4-one
  • (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one
  • (2R,3R)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone

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 granulosus CAAX prenyl protease 2 0.0097 0.5176 0.5176
Loa Loa (eye worm) hypothetical protein 0.01 0.5338 0.774
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.5176 0.5176
Entamoeba histolytica CAAX prenyl protease family 0.0097 0.5176 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2331 0.2331
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.326 1
Schistosoma mansoni hypothetical protein 0.0179 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.01 0.5338 0.5338
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.6896 1
Brugia malayi MH2 domain containing protein 0.0126 0.6896 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2331 0.338
Echinococcus multilocularis geminin 0.0179 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.326 0.326
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2331 0.2331
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0097 0.5176 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2331 0.2331
Schistosoma mansoni hypothetical protein 0.0179 1 1
Plasmodium vivax protease, putative 0.002 0.0668 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.326 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0097 0.5176 0.5
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0097 0.5176 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2331 0.338
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.6896 1
Chlamydia trachomatis hypothetical protein 0.002 0.0668 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2331 0.2331
Treponema pallidum hypothetical protein 0.002 0.0668 0.5
Onchocerca volvulus 0.01 0.5338 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0097 0.5176 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.5176 0.7505
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2331 0.2331
Plasmodium falciparum protease, putative 0.002 0.0668 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2331 0.2331
Brugia malayi Trypsin family protein 0.01 0.5338 0.774
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.326 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0097 0.5176 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.5176 0.5176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2331 0.2331
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.326 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.326 0.326
Loa Loa (eye worm) hypothetical protein 0.01 0.5338 0.774
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.326 0.326
Giardia lamblia Hypothetical protein 0.0097 0.5176 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.326 0.326
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.01 0.5338 0.5338
Brugia malayi CAAX amino terminal protease family protein 0.0097 0.5176 0.7505
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.326 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0097 0.5176 0.5176

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2 Antioxidant activity assessed as DPPH radical scavenging activity at 10 uM by TEAC assay ChEMBL. 17625893

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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