Detailed information for compound 514596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1513.62 | Formula: C70H112O35
  • H donors: 19 H acceptors: 21 LogP: -4.11 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C70H112O35/c1-26-38(77)46(85)55(103-61-51(90)54(102-59-49(88)44(83)41(80)32(20-71)96-59)52(27(2)95-61)100-57-47(86)39(78)30(75)23-92-57)62(94-26)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-74)35(66)11-14-69(36,8)68(28,7)16-18-70)99-63-56(104-60-50(89)45(84)42(81)33(21-72)97-60)53(43(82)34(22-73)98-63)101-58-48(87)40(79)31(76)24-93-58/h9,25-27,29-63,71-73,75-90H,10-24H2,1-8H3/t26-,27+,29+,30-,31-,32-,33-,34-,35-,36?,37+,38+,39+,40+,41-,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,66+,67+,68-,69-,70+/m1/s1
  • InChiKey: CCAXENYJFBUQBB-WPCSTFNVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0536 0.0536
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0605 0.0704
Trichomonas vaginalis spcc417.12 protein, putative 0.0021 0.0205 0.0194
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.1353 0.1343
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0647 0.0636
Onchocerca volvulus 0.0035 0.0647 0.074
Mycobacterium ulcerans heat shock protein 90 0.003 0.0494 0.0295
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0151 0.1892
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0647 0.8618
Trichomonas vaginalis glutaminase, putative 0.0318 1 1
Echinococcus granulosus lamin 0.0031 0.0536 0.0624
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.1933 0.1924
Echinococcus granulosus acetylcholinesterase 0.0126 0.3673 0.428
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Echinococcus multilocularis tar DNA binding protein 0.0074 0.1933 0.2252
Schistosoma mansoni lamin 0.0031 0.0536 0.0525
Loa Loa (eye worm) hypothetical protein 0.0117 0.3358 0.3358
Onchocerca volvulus 0.0021 0.0205 0.0225
Loa Loa (eye worm) hypothetical protein 0.0035 0.0647 0.0647
Echinococcus granulosus intermediate filament protein 0.0031 0.0536 0.0624
Brugia malayi Carboxylesterase family protein 0.0126 0.3673 0.3666
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0151 0.1892
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0647 0.0753
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.003 0.0494 0.0576
Echinococcus multilocularis neuroligin 0.0021 0.0205 0.0239
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0647 0.0753
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0151 0.1892
Schistosoma mansoni lamin 0.0031 0.0536 0.0525
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0536 0.0536
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.003 0.0494 1
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0038 0.0749 1
Trichomonas vaginalis heat shock protein, putative 0.0038 0.0749 0.0738
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Brugia malayi Carboxylesterase family protein 0.0126 0.3673 0.3666
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Loa Loa (eye worm) carboxylesterase 0.0021 0.0205 0.0205
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0647 0.0753
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0021 0.0205 0.0239
Brugia malayi Muscleblind-like protein 0.0117 0.3358 0.335
Brugia malayi TAR-binding protein 0.0074 0.1933 0.1924
Loa Loa (eye worm) carboxylesterase 0.0021 0.0205 0.0205
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Schistosoma mansoni gliotactin 0.0021 0.0205 0.0194
Echinococcus granulosus acetylcholinesterase 0.0126 0.3673 0.428
Brugia malayi Carboxylesterase family protein 0.0021 0.0205 0.0194
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Schistosoma mansoni heat shock protein 0.0038 0.0749 0.0738
Plasmodium vivax heat shock protein 86, putative 0.0038 0.0749 1
Trypanosoma brucei heat shock protein 90, putative 0.0038 0.0749 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.0205 0.0194
Onchocerca volvulus 0.0031 0.0536 0.0611
Loa Loa (eye worm) glutaminase 0.0318 1 1
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.0205 0.0194
Schistosoma mansoni acetylcholinesterase 0.0021 0.0205 0.0194
Schistosoma mansoni neuroligin 3 (S09 family) 0.0021 0.0205 0.0194
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0015 0.0012 0.0014
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0647 0.0636
Brugia malayi Carboxylesterase family protein 0.0021 0.0205 0.0194
Echinococcus multilocularis lamin 0.0031 0.0536 0.0624
Echinococcus granulosus muscleblind protein 0.0117 0.3358 0.3913
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.0151 0.1892
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.1933 0.1933
Brugia malayi Pre-SET motif family protein 0.0242 0.7494 0.7491
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1933 0.1924
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0126 0.3673 0.3666
Brugia malayi glutaminase DH11.1 0.0318 1 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Entamoeba histolytica heat shock protein 90, putative 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Trypanosoma brucei heat shock protein 90, putative 0.0038 0.0749 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0536 0.0525
Trypanosoma cruzi heat shock protein 90, putative 0.003 0.0494 0.655
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0536 0.0536
Echinococcus multilocularis lamin dm0 0.0031 0.0536 0.0624
Brugia malayi intermediate filament protein 0.0031 0.0536 0.0525
Echinococcus multilocularis muscleblind protein 1 0.0117 0.3358 0.3913
Brugia malayi Pre-SET motif family protein 0.0035 0.0647 0.0636
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Plasmodium falciparum heat shock protein 90 0.0038 0.0749 1
Onchocerca volvulus 0.0021 0.0205 0.0225
Echinococcus granulosus neuroligin 0.0021 0.0205 0.0239
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0021 0.0205 0.0239
Onchocerca volvulus 0.0021 0.0205 0.0225
Trichomonas vaginalis heat shock protein, putative 0.003 0.0494 0.0483
Echinococcus multilocularis muscleblind protein 0.0117 0.3358 0.3913
Echinococcus multilocularis carboxylesterase 5A 0.0126 0.3673 0.428
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.0151 0.1892
Loa Loa (eye worm) acetylcholinesterase 1 0.0126 0.3673 0.3673
Onchocerca volvulus 0.0021 0.0205 0.0225
Echinococcus multilocularis survival motor neuron protein 1 0.0275 0.8583 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.3673 0.3673
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Leishmania major hypothetical protein, conserved 0.002 0.0151 0.1892
Plasmodium vivax endoplasmin, putative 0.0038 0.0749 1
Brugia malayi hypothetical protein 0.0021 0.0205 0.0194
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Echinococcus granulosus heat shock protein 90 0.003 0.0494 0.0576
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0181 0.5482 0.5482
Schistosoma mansoni endoplasmin 0.0038 0.0749 0.0738
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0151 0.1892
Schistosoma mansoni hypothetical protein 0.0056 0.1353 0.1343
Echinococcus multilocularis heat shock protein 90 0.003 0.0494 0.0576
Brugia malayi hypothetical protein 0.002 0.0151 0.014
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Onchocerca volvulus 0.0276 0.8599 1
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Echinococcus granulosus tar DNA binding protein 0.0074 0.1933 0.2252
Onchocerca volvulus 0.0031 0.0536 0.0611
Trichomonas vaginalis heat shock protein, putative 0.003 0.0494 0.0483
Brugia malayi RNA binding protein 0.0074 0.1933 0.1924
Trypanosoma cruzi heat shock protein 90, putative 0.0038 0.0749 1
Toxoplasma gondii heat shock protein HSP90 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Trichomonas vaginalis heat shock protein, putative 0.003 0.0494 0.0483
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.0205 0.0194
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Schistosoma mansoni heat shock protein 0.0038 0.0749 0.0738
Trypanosoma brucei PAB1-binding protein , putative 0.002 0.0151 0.1892
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Echinococcus granulosus lamin dm0 0.0031 0.0536 0.0624
Echinococcus multilocularis BC026374 protein (S09 family) 0.0021 0.0205 0.0239
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.003 0.0494 0.5
Echinococcus multilocularis endoplasmin 0.003 0.0494 0.0576
Plasmodium vivax SET domain protein, putative 0.0035 0.0647 0.8618
Echinococcus multilocularis para nitrobenzyl esterase 0.0021 0.0205 0.0239
Echinococcus granulosus para nitrobenzyl esterase 0.0021 0.0205 0.0239
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Echinococcus granulosus heat shock protein 0.0038 0.0749 0.0872
Loa Loa (eye worm) hypothetical protein 0.0117 0.3358 0.3358
Echinococcus multilocularis musashi 0.0031 0.0536 0.0624
Plasmodium falciparum endoplasmin, putative 0.0023 0.0266 0.345
Trichomonas vaginalis heat shock protein, putative 0.0023 0.0266 0.0255
Echinococcus granulosus survival motor neuron protein 1 0.0275 0.8583 1
Trypanosoma brucei Heat shock protein 83, putative 0.0038 0.0749 1
Schistosoma mansoni survival motor neuron protein 0.0056 0.1353 0.1343
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0055 0.0043
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Brugia malayi Carboxylesterase family protein 0.0021 0.0205 0.0194
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.003 0.0494 0.5
Loa Loa (eye worm) RNA binding protein 0.0074 0.1933 0.1933
Echinococcus multilocularis heat shock protein 0.0038 0.0749 0.0872
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Trypanosoma cruzi heat shock protein 85, putative 0.0038 0.0749 1
Echinococcus multilocularis heat shock protein 90 0.0038 0.0749 0.0872
Loa Loa (eye worm) TAR-binding protein 0.0074 0.1933 0.1933
Toxoplasma gondii heat shock protein 90, putative 0.0038 0.0749 1
Brugia malayi heat shock protein 90 0.0038 0.0749 0.0738
Mycobacterium ulcerans glutaminase 0.0318 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1933 0.1924
Loa Loa (eye worm) hypothetical protein 0.0275 0.8583 0.8583
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0647 0.0636
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0517 0.0517
Loa Loa (eye worm) carboxylesterase 0.0126 0.3673 0.3673
Trypanosoma cruzi heat shock protein 90, putative 0.0022 0.0237 0.3058
Schistosoma mansoni intermediate filament proteins 0.0031 0.0536 0.0525
Loa Loa (eye worm) hypothetical protein 0.002 0.0151 0.0151
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.7494 0.7494
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Loa Loa (eye worm) heat shock protein 90 0.0038 0.0749 0.0749
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1933 0.1924
Brugia malayi hypothetical protein 0.0275 0.8583 0.8581
Loa Loa (eye worm) endoplasmin 0.0038 0.0749 0.0749
Loa Loa (eye worm) hypothetical protein 0.0021 0.0205 0.0205
Onchocerca volvulus 0.0021 0.0205 0.0225
Echinococcus multilocularis acetylcholinesterase 0.0126 0.3673 0.428
Echinococcus multilocularis acetylcholinesterase 0.0126 0.3673 0.428
Echinococcus granulosus heat shock protein 90 0.0038 0.0749 0.0872
Trichomonas vaginalis endoplasmin, putative 0.0023 0.0266 0.0255
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1933 0.1924
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0647 0.0636
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0055 0.0055
Echinococcus granulosus endoplasmin 0.003 0.0494 0.0576
Echinococcus granulosus BC026374 protein S09 family 0.0021 0.0205 0.0239
Treponema pallidum heat shock protein 90 0.003 0.0494 0.5
Trypanosoma brucei heat shock protein, putative 0.0038 0.0749 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1933 0.1924
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.003 0.0494 0.655
Trypanosoma cruzi Heat shock protein 83, putative 0.0038 0.0749 1
Brugia malayi follicle stimulating hormone receptor 0.0181 0.5482 0.5477
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0021 0.0205 0.0194
Echinococcus granulosus carboxylesterase 5A 0.0126 0.3673 0.428
Schistosoma mansoni BC026374 protein (S09 family) 0.0021 0.0205 0.0194
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Leishmania major heat shock protein 83-1 0.0038 0.0749 1
Schistosoma mansoni endoplasmin 0.0038 0.0749 0.0738
Trichomonas vaginalis set domain proteins, putative 0.0276 0.8599 0.8597
Loa Loa (eye worm) hypothetical protein 0.0126 0.3673 0.3673
Loa Loa (eye worm) heat shock protein 75 0.0015 0.0012 0.0012
Entamoeba histolytica heat shock protein 90, putative 0.0038 0.0749 1
Schistosoma mansoni glutaminase 0.0318 1 1
Brugia malayi Carboxylesterase family protein 0.0021 0.0205 0.0194
Trypanosoma cruzi heat shock protein 85, putative 0.003 0.0494 0.655
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0015 0.0012 0.0014
Onchocerca volvulus 0.0056 0.1353 0.1562
Brugia malayi Endoplasmin precursor 0.0038 0.0749 0.0738

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibition of Gypsophila oldhamiana alpha-glucosidase at 400 uM ChEMBL. 18194870

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.