TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 544.501 | Formula: C21H36O16
H donors: 10 H acceptors: 11 LogP: -5.18 Rotable bonds: 9
Rule of 5 violations (Lipinski): 4
SMILES: OC[C@@H]1O[C@@H](O[C@@H]2C[C@](O)(CO)C[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@H]1O)OCC(=O)O)O
InChi: 1S/C21H36O16/c1-7-12(27)14(29)15(30)19(34-7)37-17-8(24)2-21(32,6-23)3-9(17)35-20-16(31)18(33-5-11(25)26)13(28)10(4-22)36-20/h7-10,12-20,22-24,27-32H,2-6H2,1H3,(H,25,26)/t7-,8-,9+,10-,12+,13-,14-,15-,16-,17+,18-,19-,20+,21-/m0/s1
InChiKey: FMJKLGPENZCTJT-HMHCMOATSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.2002	1	1
Echinococcus multilocularis	ceramide glucosyltransferase	0.2002	1	1
Schistosoma mansoni	ceramide glucosyltransferase	0.2002	1	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.154	0.7474	0.7295
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.154	0.7474	0.7295
Echinococcus multilocularis	bile acid beta glucosidase	0.1529	0.741	0.7227
Echinococcus granulosus	non lysosomal glucosylceramidase	0.1529	0.741	0.7227
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0296	0.0662	0.5
Onchocerca volvulus		0.0925	0.4108	0.1695
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.1529	0.741	0.7227
Loa Loa (eye worm)	ceramide glucosyltransferase	0.2002	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0296	0.0662	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Schistosoma mansoni	alpha-glucosidase	0.1377	0.658	0.658
Trypanosoma cruzi	hypothetical protein, conserved	0.0296	0.0662	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.154	0.7474	0.7295
Leishmania major	alpha glucosidase II subunit, putative	0.0296	0.0662	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Schistosoma mansoni	ceramide glucosyltransferase	0.2002	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Trichomonas vaginalis	glucosylceramidase, putative	0.0744	0.3113	0.5745
Trypanosoma brucei	glucosidase, putative	0.0296	0.0662	0.5
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.1075	0.4929	0.457
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0296	0.0662	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Echinococcus granulosus	ceramide glucosyltransferase	0.2002	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0296	0.0662	0.5
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.1075	0.4929	0.457
Giardia lamblia	Ceramide glucosyltransferase	0.0908	0.4011	0.5
Schistosoma mansoni	alpha glucosidase	0.0296	0.0662	0.0662
Loa Loa (eye worm)	hypothetical protein	0.1032	0.4691	0.4315
Echinococcus granulosus	lysosomal alpha glucosidase	0.154	0.7474	0.7295
Schistosoma mansoni	alpha-glucosidase	0.1377	0.658	0.658
Echinococcus multilocularis	lysosomal alpha glucosidase	0.154	0.7474	0.7295
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1529	0.741	0.741
Trichomonas vaginalis	glucosylceramidase, putative	0.0744	0.3113	0.5745
Trichomonas vaginalis	glucosylceramidase, putative	0.1075	0.4929	1
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1529	0.741	0.741
Echinococcus granulosus	bile acid beta glucosidase	0.1529	0.741	0.7227
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258
Trichomonas vaginalis	glucosylceramidase, putative	0.0706	0.2906	0.5258

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	> 10 mM	Tested for binding activity against Selectin E of the compound; inactive	ChEMBL.	No reference

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

ChEMBL: CHEMBL2303698

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1698313