Detailed information for compound 985822

Basic information

Technical information
  • TDR Targets ID: 985822
  • Name: 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-m ethylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5 -methylphenyl]butan-1-one
  • MW: 460.517 | Formula: C25H32O8
  • H donors: 4 H acceptors: 6 LogP: 5.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)CCC)O)c(c(c1O)C)OC
  • InChi: 1S/C25H32O8/c1-7-9-16(26)18-20(28)12(3)24(32-5)14(22(18)30)11-15-23(31)19(17(27)10-8-2)21(29)13(4)25(15)33-6/h28-31H,7-11H2,1-6H3
  • InChiKey: KSPJWSCWSGSJRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methyl-phenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]butan-1-one
  • 1-[3-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(1-oxobutyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]butan-1-one
  • 1-[3-(3-butyryl-2,4-dihydroxy-6-methoxy-5-methyl-benzyl)-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]butan-1-one
  • 5377-72-0
  • Methylenebis(aspidinol)
  • 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl]-1-butanone
  • Methylenebisaspidinol
  • 1-Butanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-

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
Brugia malayi hypothetical protein 0.0036 0.1313 0.1948
Entamoeba histolytica hypothetical protein 0.0036 0.1313 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1025 0.1025
Loa Loa (eye worm) hypothetical protein 0.0031 0.1025 0.152
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1025 0.152
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0147 0.8576 0.8576
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1313 0.1313
Schistosoma mansoni hypothetical protein 0.0031 0.1025 0.1025
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1025 0.1025
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0612 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.5461 0.81
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1025 0.152
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.3408 0.5054
Schistosoma mansoni hypothetical protein 0.0031 0.1025 0.1025
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.5461 0.81
Leishmania major hypothetical protein, conserved 0.0025 0.0612 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0612 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0612 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1313 0.1313
Schistosoma mansoni hypothetical protein 0.0031 0.1025 0.1025
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.6742 1
Schistosoma mansoni hypothetical protein 0.0169 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.1313 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1025 0.1025
Echinococcus multilocularis geminin 0.0169 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0612 1
Echinococcus multilocularis GPCR, family 2 0.0031 0.1025 0.1025
Loa Loa (eye worm) hypothetical protein 0.0099 0.5461 0.81
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1025 0.1025
Schistosoma mansoni hypothetical protein 0.0036 0.1313 0.1313
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.6742 1
Brugia malayi hypothetical protein 0.0025 0.0612 0.0908
Entamoeba histolytica hypothetical protein 0.0036 0.1313 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1313 0.1313
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.1025 0.1025
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.5461 0.81
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0612 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0141 0.8214 0.8214
Loa Loa (eye worm) hypothetical protein 0.0025 0.0612 0.0908
Schistosoma mansoni retinoic acid receptor RXR 0.0147 0.8576 0.8576
Schistosoma mansoni hypothetical protein 0.0068 0.3408 0.3408
Schistosoma mansoni hypothetical protein 0.0169 1 1
Brugia malayi hypothetical protein 0.0016 0.0031 0.0046
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.3408 0.5054
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1025 0.152
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0612 1
Brugia malayi MH2 domain containing protein 0.0119 0.6742 1
Echinococcus granulosus GPCR family 2 0.0031 0.1025 0.1025
Entamoeba histolytica hypothetical protein 0.0036 0.1313 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.7 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 15844953
ED50 (ADMET) = 6.1 ug ml-1 Cytotoxicity against HUVEC ChEMBL. 15844953
ED50 (functional) = 6.6 ug ml-1 Cytotoxicity against human LNCAP cells ChEMBL. 15844953
ED50 (functional) = 7.3 ug ml-1 Cytotoxicity against human MCF7 cells ChEMBL. 15844953
ED50 (functional) = 19.4 ug ml-1 Cytotoxicity against human Lu1 cells ChEMBL. 15844953

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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