Detailed information for compound 509332

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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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
Onchocerca volvulus Huntingtin homolog 0.0131 0.9926 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2635 0.5782
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2635 0.2635
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
Leishmania major DNA polymerase eta, putative 0.0022 0.0237 0.0409
Trypanosoma cruzi DNA polymerase eta, putative 0.007 0.4558 0.4802
Brugia malayi polk-prov protein 0.0077 0.517 0.517
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0022 0.0237 0.1437
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0126 0.9492 1
Brugia malayi ImpB/MucB/SamB family protein 0.007 0.4558 0.4558
Echinococcus multilocularis dna polymerase eta 0.007 0.4558 0.4802
Mycobacterium tuberculosis Conserved hypothetical protein 0.007 0.4558 0.7883
Giardia lamblia DNA damage repair protein 0.0022 0.0237 0.0409
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0237 0.0249
Plasmodium vivax DNA repair protein REV1, putative 0.0022 0.0237 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1647 0.1735
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.1647 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.007 0.4558 0.4802
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.3837 0.4043
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.007 0.4558 0.4558
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0022 0.0237 0.1437
Mycobacterium ulcerans DNA polymerase IV 0.0126 0.9492 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.1647 0.1735
Trypanosoma brucei DNA polymerase IV, putative 0.0126 0.9492 1
Trypanosoma brucei unspecified product 0.0049 0.2613 0.2753
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1647 0.1735
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Trypanosoma brucei DNA polymerase IV, putative 0.0112 0.8268 0.871
Loa Loa (eye worm) hypothetical protein 0.0131 0.9926 0.9926
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.007 0.4558 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2635 0.5782
Trypanosoma cruzi DNA polymerase kappa, putative 0.0126 0.9492 1
Schistosoma mansoni DNA polymerase eta 0.007 0.4558 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.517 0.517
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2635 0.2635
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2635 0.2777
Leishmania major DNA damage repair protein, putative 0.0022 0.0237 0.0409
Trypanosoma cruzi DNA damage repair protein, putative 0.0022 0.0237 0.0249
Trichomonas vaginalis DNA polymerase eta, putative 0.0126 0.9492 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.1295 0.224
Giardia lamblia DINP protein human, muc B family 0.0084 0.5782 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.1647 0.3613
Trypanosoma brucei DNA polymerase kappa, putative 0.0077 0.517 0.5447
Loa Loa (eye worm) hypothetical protein 0.007 0.4558 0.4558
Loa Loa (eye worm) inositol-1 0.0038 0.1647 0.1647
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0126 0.9492 1
Trypanosoma cruzi DNA damage repair protein, putative 0.0022 0.0237 0.0249
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2635 0.2777
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0084 0.5782 1
Echinococcus granulosus dna polymerase kappa 0.0126 0.9492 1
Mycobacterium ulcerans DNA polymerase IV 0.0126 0.9492 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.3837 0.4043
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1647 0.1735
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0126 0.9492 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0126 0.9492 1
Leishmania major DNA polymerase kappa, putative 0.0084 0.5782 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0036 0.1461 0.887
Trypanosoma brucei hypothetical protein, conserved 0.0022 0.0237 0.0249
Trypanosoma brucei DNA polymerase eta, putative 0.007 0.4558 0.4802
Schistosoma mansoni inositol monophosphatase 0.0038 0.1647 0.3613
Leishmania major DNA polymerase eta, putative 0.007 0.4558 0.7883
Trypanosoma brucei DNA polymerase kappa, putative 0.0062 0.3837 0.4043
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.1647 0.1735
Loa Loa (eye worm) hypothetical protein 0.0131 0.9926 0.9926
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1647 0.1735
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.1647 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.007 0.4558 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0237 0.0409
Trypanosoma brucei DNA polymerase kappa, putative 0.0084 0.5782 0.6092
Trypanosoma cruzi hypothetical protein, conserved 0.0022 0.0237 0.0249
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
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1647 0.2848
Schistosoma mansoni terminal deoxycytidyl transferase 0.007 0.4558 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.1647 0.3613
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0237 0.0249
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.1647 0.1735
Trypanosoma brucei unspecified product 0.0112 0.8268 0.871
Brugia malayi Inositol-1 0.0038 0.1647 0.1647
Brugia malayi ImpB/MucB/SamB family protein 0.007 0.4558 0.4558
Onchocerca volvulus Huntingtin homolog 0.0131 0.9926 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.1647 0.1735
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.1295 0.5
Plasmodium falciparum DNA repair protein REV1, putative 0.0022 0.0237 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0126 0.9492 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1647 0.1735
Trypanosoma brucei chrX additional, unordered contigs 0.0022 0.0237 0.0249
Trypanosoma brucei hypothetical protein, conserved 0.0022 0.0237 0.0249
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.007 0.4558 0.4802
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2635 0.2777
Trypanosoma brucei DNA polymerase kappa, putative 0.0077 0.517 0.5447
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2635 0.5782
Echinococcus multilocularis dna polymerase kappa 0.0126 0.9492 1
Brugia malayi hypothetical protein 0.0131 0.9926 0.9926
Trypanosoma cruzi DNA polymerase 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 damage repair protein, putative 0.0022 0.0237 0.0249
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0022 0.0237 0.0249

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

Bibliographic References

1 literature reference was collected for this gene.

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