Detailed information for compound 1113361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.644 | Formula: C31H40O9
  • H donors: 1 H acceptors: 5 LogP: 3.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O
  • InChi: 1S/C31H40O9/c1-16(2)25(34)40-27-28(3,4)21(13-22(32)37-7)30(6)19-8-10-29(5)20(18(19)14-31(27,36)26(30)35)12-23(33)39-24(29)17-9-11-38-15-17/h9,11,15-16,19,21,24,27,36H,8,10,12-14H2,1-7H3/t19-,21-,24-,27-,29+,30+,31-/m0/s1
  • InChiKey: CRFHOAFXPBYTOF-AMPYYUHWSA-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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1517 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1517 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1517 1 1
Echinococcus multilocularis protein dispatched 1 0.0625 0.4047 0.4034
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1517 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0022 0.0022
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0022 0.0022
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0625 0.4047 0.4047
Loa Loa (eye worm) hypothetical protein 0.1517 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0337 0.0316
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0337 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0022 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.0312 0.0312
Schistosoma mansoni microtubule-associated protein tau 0.0778 0.507 0.5059
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0065 0.0312 0.92
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0337 0.0316
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0337 0.0337
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0712 0.4628 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1517 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0337 0.0337
Echinococcus granulosus sterol regulatory element binding protein 0.0625 0.4047 0.4034
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.0312 0.0291
Echinococcus granulosus Protein patched homolog 1 0.0625 0.4047 0.4034
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0022 0.0022
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0312 0.0312
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0337 0.0316
Echinococcus granulosus microtubule associated protein 2 0.0778 0.507 0.5059
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0022 0.0022
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0022 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0625 0.4047 0.4034
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1517 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0625 0.4047 0.4034
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.0283 0.0283
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0022 0.0022
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0065 0.0312 0.0312
Echinococcus multilocularis Niemann Pick C1 protein 0.0625 0.4047 0.4034
Echinococcus multilocularis protein patched 0.0625 0.4047 0.4034
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0337 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0712 0.4628 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0022 0.0022
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0065 0.0312 0.0291
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0022 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0625 0.4047 0.4034
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0065 0.0312 0.0291
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0712 0.4628 1
Echinococcus multilocularis microtubule associated protein 2 0.0778 0.507 0.5059
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0065 0.0312 0.0312
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0022 0.0022
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1517 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0625 0.4047 0.4047
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0337 0.0337
Schistosoma mansoni patched 1 0.0625 0.4047 0.4034
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1517 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0022 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0337 0.0337
Trichomonas vaginalis conserved hypothetical protein 0.0625 0.4047 0.8738
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0712 0.4628 1
Brugia malayi CHE-14 protein 0.0625 0.4047 0.4047
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0337 0.0316

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antifungal activity against Candida albicans ATCC 1600 after 48 hrs ChEMBL. 19902967
Activity (functional) Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs ChEMBL. 19902967
Activity (functional) Antifungal activity against Saccharomyces sake ATCC 26421 after 48 hrs ChEMBL. 19902967

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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