TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 710.935 | Formula: C39H66O11
H donors: 3 H acceptors: 4 LogP: 5.12 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: C=CCOC(=O)[C@H]([C@@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)OC)C
InChi: 1S/C39H66O11/c1-11-17-45-35(42)27(8)32(44-10)26(7)33-25(6)28(41)20-38(48-33)16-15-36(9,50-38)30-13-14-37(12-2,47-30)34-23(4)19-29(46-34)31-22(3)18-24(5)39(43,21-40)49-31/h11,22-34,40-41,43H,1,12-21H2,2-10H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33-,34+,36-,37-,38+,39-/m0/s1
InChiKey: UOQQTVZACBYMFU-DEVYOPMXSA-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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2635	0.5782
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.1647	0.1735
Onchocerca volvulus	Huntingtin homolog	0.0131	0.9926	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	unspecified product	0.0049	0.2613	0.2753
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.1647	0.1735
Trypanosoma brucei	DNA damage repair protein, putative	0.0022	0.0237	0.0249
Trypanosoma cruzi	DNA damage repair protein, putative	0.0022	0.0237	0.0249
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.3837	0.4043
Loa Loa (eye worm)	hypothetical protein	0.0077	0.517	0.517
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2635	0.2777
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0126	0.9492	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.007	0.4558	0.4802
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0237	0.0249
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1647	0.1735
Trypanosoma brucei	unspecified product	0.0112	0.8268	0.871
Mycobacterium tuberculosis	Conserved hypothetical protein	0.007	0.4558	0.7883
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.1647	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.2635	0.2777
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.1647	0.1735
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.007	0.4558	1
Trypanosoma brucei	unspecified product	0.0049	0.2613	0.2753
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Schistosoma mansoni	inositol monophosphatase	0.0038	0.1647	0.3613
Trypanosoma brucei	hypothetical protein, conserved	0.0022	0.0237	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0131	0.9926	0.9926
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Brugia malayi	polk-prov protein	0.0077	0.517	0.517
Leishmania major	DNA polymerase kappa, putative	0.0084	0.5782	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.007	0.4558	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0084	0.5782	0.6092
Schistosoma mansoni	inositol monophosphatase	0.0038	0.1647	0.3613
Leishmania major	DNA polymerase eta, putative	0.0022	0.0237	0.0409
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	chrX additional, unordered contigs	0.0022	0.0237	0.0249
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0126	0.9492	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.4558	0.4558
Mycobacterium ulcerans	hypothetical protein	0.0022	0.0237	0.0249
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.2635	0.2635
Leishmania major	DNA damage repair protein, putative	0.0022	0.0237	0.0409
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.4558	0.4558
Trypanosoma brucei	DNA polymerase eta, putative	0.007	0.4558	0.4802
Trypanosoma cruzi	DNA polymerase eta, putative	0.007	0.4558	0.4802
Plasmodium falciparum	DNA repair protein REV1, putative	0.0022	0.0237	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1647	0.1735
Brugia malayi	hypothetical protein	0.0131	0.9926	0.9926
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.1647	0.1735
Mycobacterium ulcerans	DNA polymerase IV	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.3837	0.4043
Loa Loa (eye worm)	MH2 domain-containing protein	0.0132	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0126	0.9492	1
Echinococcus granulosus	dna polymerase kappa	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0126	0.9492	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0237	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0131	0.9926	0.9926
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1647	0.2848
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.007	0.4558	0.4802
Mycobacterium ulcerans	DNA polymerase IV	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.517	0.5447
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.3837	0.4043
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.4558	0.4558
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0022	0.0237	0.1437
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.1647	0.3613
Loa Loa (eye worm)	transcription factor SMAD2	0.0132	1	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0084	0.5782	1
Trypanosoma brucei	hypothetical protein, conserved	0.0022	0.0237	0.0249
Brugia malayi	Inositol-1	0.0038	0.1647	0.1647
Trypanosoma cruzi	DNA damage repair protein, putative	0.0022	0.0237	0.0249
Echinococcus multilocularis	dna polymerase eta	0.007	0.4558	0.4802
Schistosoma mansoni	DNA polymerase eta	0.007	0.4558	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0036	0.1461	0.887
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2635	0.5782
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.1647	0.1735
Plasmodium vivax	DNA repair protein REV1, putative	0.0022	0.0237	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0126	0.9492	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0084	0.5782	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.517	0.5447
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0022	0.0237	0.1437
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0237	0.0249
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.2635	0.2635
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.1647	0.1735
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.2635	0.5782
Leishmania major	DNA polymerase eta, putative	0.007	0.4558	0.7883
Trypanosoma brucei	DNA polymerase IV, putative	0.0112	0.8268	0.871
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0237	0.0409
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0126	0.9492	1
Giardia lamblia	DINP protein human, muc B family	0.0084	0.5782	1
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.1295	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0126	0.9492	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.007	0.4558	0.4558
Onchocerca volvulus	Huntingtin homolog	0.0131	0.9926	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.007	0.4558	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2635	0.2777
Trypanosoma brucei	DNA polymerase kappa, putative	0.0126	0.9492	1
Trypanosoma brucei	DNA damage repair protein, putative	0.0022	0.0237	0.0249
Schistosoma mansoni	DNA polymerase IV / kappa	0.0022	0.0237	0.0519
Echinococcus granulosus	dna polymerase eta	0.007	0.4558	0.4802
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.2635	0.2777
Loa Loa (eye worm)	inositol-1	0.0038	0.1647	0.1647
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.1295	0.224
Giardia lamblia	DNA damage repair protein	0.0022	0.0237	0.0409
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.1647	0.1735
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.1647	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans ATCC 10231 at 400 ug/disc after 24 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)		Antibacterial activity against Escherichia coli ATCC 10538 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)		Antibacterial activity against Escherichia coli ATCC 25922 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)		Antifungal activity against Candida albicans ATCC 90028 at 400 ug/disc after 24 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)		Antibacterial activity against Escherichia coli NCTC 8196 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Escherichia coli ATCC 10538 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Escherichia coli ATCC 25922 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Escherichia coli NCTC 8196 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Proteus vulgaris NCTC 4635 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Pseudomonas aeruginosa NCTC 6749 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Bordetella bronchiseptica ATCC 4617 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antifungal activity against Candida albicans ATCC 10231 at 400 ug/disc after 24 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antifungal activity against Candida albicans ATCC 90028 at 400 ug/disc after 24 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antifungal activity against Candida parapsilosis ATCC 22019 at 400 ug/disc after 24 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Micrococcus luteus ATCC 9341 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against	ChEMBL.	18375122
Activity (functional)	0	Antibacterial activity against Staphylococcus epidermidis ATCC 12228 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 11 mm	Antibacterial activity against Micrococcus luteus ATCC 10240 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 11 mm	Antibacterial activity against Staphylococcus aureus ATCC 25923 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 13 mm	Antibacterial activity against Staphylococcus aureus ATCC 29213 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 13 mm	Antibacterial activity against Staphylococcus aureus ATCC 6538 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 13 mm	Antibacterial activity against Staphylococcus aureus NCTC 4163 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 14 mm	Antibacterial activity against Bacillus cereus ATCC 11778 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
IZ (functional)	= 15 mm	Antibacterial activity against Bacillus subtilis ATCC 6633 at 400 ug/disc after 18 hrs by disc diffusion assay	ChEMBL.	18375122
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Bacillus cereus ATCC 11778 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Bacillus subtilis ATCC 6633 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 50 ug ml-1	Antibacterial activity against Micrococcus luteus ATCC 10240 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Micrococcus luteus ATCC 9341 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Staphylococcus epidermidis ATCC 12228 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 29213 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 6538 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 25923 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	= 100 ug ml-1	Antibacterial activity against Staphylococcus aureus NCTC 4163 after 18 hrs by serial agar dilution method	ChEMBL.	18375122
MIC (functional)	> 400 ug ml-1	Antibacterial activity against Enterococcus hirae ATCC 10541 after 18 hrs by serial agar dilution method	ChEMBL.	18375122

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: CHEMBL258044

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.

Detailed information for compound 509332