Detailed information for compound 1176806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.613 | Formula: C31H36O8
  • H donors: 0 H acceptors: 4 LogP: 3.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=CC1=CC[C@@H]([C@@]2([C@@H]1C[C@]13C[C@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC3(C)C)C)OC(=O)C
  • InChi: 1S/C31H36O8/c1-17-23-15-31(29(4,5)39-23)14-22-21(16-32)12-13-24(36-18(2)33)30(22,6)27(37-19(3)34)26(25(17)31)38-28(35)20-10-8-7-9-11-20/h7-12,16,22-24,26-27H,13-15H2,1-6H3/t22-,23-,24+,26-,27+,30+,31+/m1/s1
  • InChiKey: QXTQIKOVOYSLHF-ZKEQFEGUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 pyruvate kinase, putative 0.0034 0.1066 0.611
Leishmania major pyruvate kinase 0.0034 0.1066 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.1674 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1238 0.1238
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.5339 0.5339
Schistosoma mansoni patched 1 0.0043 0.165 0.165
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0111 0.0768
Echinococcus multilocularis pyruvate kinase 0.0034 0.1066 0.1066
Chlamydia trachomatis pyruvate kinase 0.0034 0.1066 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.165 0.1859
Schistosoma mansoni ap endonuclease 0.0019 0.0111 0.0111
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.8124 0.8124
Echinococcus multilocularis pyruvate kinase 0.0027 0.0605 0.0605
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1441 0.2544
Brugia malayi hypothetical protein 0.0036 0.1238 0.1361
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.1066 1
Loa Loa (eye worm) pyruvate kinase 0.0034 0.1066 0.1154
Entamoeba histolytica hypothetical protein 0.0036 0.1238 0.2156
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.1066 0.1154
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0403 0.0353
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.165 0.165
Loa Loa (eye worm) hypothetical protein 0.0099 0.5339 0.6314
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.1066 1
Plasmodium falciparum pyruvate kinase 0.0034 0.1066 0.7397
Entamoeba histolytica hypothetical protein 0.0036 0.1238 0.2156
Leishmania major pyruvate kinase 0.0034 0.1066 1
Plasmodium vivax pyruvate kinase, putative 0.0034 0.1066 0.6367
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.5439 0.5439
Schistosoma mansoni hypothetical protein 0.0041 0.155 0.155
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0111 0.5
Echinococcus multilocularis protein patched 0.0043 0.165 0.165
Echinococcus multilocularis expressed conserved protein 0.0093 0.4947 0.4947
Entamoeba histolytica hypothetical protein 0.0036 0.1238 0.2156
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.1066 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.1066 0.1154
Schistosoma mansoni hypothetical protein 0.0036 0.1238 0.1238
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.6713 0.7974
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.6713 0.7974
Giardia lamblia Pyruvate kinase 0.0034 0.1066 0.7397
Schistosoma mansoni pyruvate kinase 0.0034 0.1066 0.1066
Echinococcus granulosus expressed conserved protein 0.0093 0.4947 0.4947
Loa Loa (eye worm) acetyltransferase 0.0146 0.8391 1
Echinococcus multilocularis pyruvate kinase 0.0034 0.1066 0.1066
Schistosoma mansoni pyruvate kinase 0.0034 0.1066 0.1066
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.1066 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1674 0.1674
Loa Loa (eye worm) hypothetical protein 0.0043 0.165 0.1859
Echinococcus granulosus pyruvate kinase 0.0034 0.1066 0.1066
Trypanosoma brucei pyruvate kinase 1 0.0034 0.1066 1
Schistosoma mansoni hypothetical protein 0.0041 0.155 0.155
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.1066 0.1154
Loa Loa (eye worm) hypothetical protein 0.0024 0.0403 0.0353
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1441 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0111 0.0111
Echinococcus multilocularis Niemann Pick C1 protein 0.0142 0.8113 0.8113
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.1674 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1238 0.1238
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0111 0.0111
Brugia malayi CHE-14 protein 0.0043 0.165 0.1859
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.8391 0.8391
Echinococcus granulosus pyruvate kinase 0.0034 0.1066 0.1066
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.1066 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.165 0.165
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.1066 0.5
Echinococcus granulosus Protein patched homolog 1 0.0043 0.165 0.165
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.165 0.9843
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.1066 0.611
Loa Loa (eye worm) pyruvate kinase 0.0034 0.1066 0.1154
Loa Loa (eye worm) pyruvate kinase 0.0034 0.1066 0.1154
Mycobacterium ulcerans pyruvate kinase 0.0034 0.1066 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2274 0.2612
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.1674 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.1674 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.1674 1
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.5339 0.5339
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1441 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.5339 1
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0403 0.056
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.1066 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1238 0.1238
Schistosoma mansoni hypothetical protein 0.0041 0.155 0.155
Toxoplasma gondii exonuclease III APE 0.0019 0.0111 0.0661
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0111 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.5339 0.6314
Brugia malayi MH2 domain containing protein 0.0121 0.6713 0.7974
Echinococcus multilocularis protein dispatched 1 0.0049 0.2042 0.2042
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0111 0.0768
Entamoeba histolytica hypothetical protein 0.0036 0.1238 0.2156
Schistosoma mansoni hypothetical protein 0.0041 0.155 0.155
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.1066 1
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.8391 1
Echinococcus granulosus Niemann Pick C1 protein 0.0142 0.8113 0.8113
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.1066 0.6367
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.8391 0.8391
Schistosoma mansoni ap endonuclease 0.0019 0.0111 0.0111
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0111 0.0661

Activities

No activities found for this compound.

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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