Detailed information for compound 20607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 760.866 | Formula: C43H52O12
  • H donors: 1 H acceptors: 5 LogP: 6.44 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](C)O[C@H]([C@H]([C@@H]1OC(=O)OCc1ccccc1)OC(=O)OCc1ccccc1)OCC12C[C@@H]3[C@H](C)CC[C@H]3C3(C2(C(=O)O)C(=CC1C3)C(C)C)C=O
  • InChi: 1S/C43H52O12/c1-25(2)33-18-30-19-41(23-44)32-17-16-26(3)31(32)20-42(30,43(33,41)38(45)46)24-52-37-36(55-40(48)51-22-29-14-10-7-11-15-29)35(34(49-5)27(4)53-37)54-39(47)50-21-28-12-8-6-9-13-28/h6-15,18,23,25-27,30-32,34-37H,16-17,19-22,24H2,1-5H3,(H,45,46)/t26-,27-,30?,31-,32-,34-,35-,36+,37-,41?,42?,43?/m1/s1
  • InChiKey: YWTFUJUFHUIIDV-SLQLFXJNSA-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
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.002 0.0999 0.0999
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.018 0.5
Loa Loa (eye worm) amidase 0.0012 0.018 0.018
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999
Echinococcus multilocularis glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Onchocerca volvulus 0.002 0.0999 0.1544
Echinococcus granulosus fatty acid amide hydrolase 1 0.0012 0.018 0.018
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.002 0.0999 0.0999
Echinococcus multilocularis glycine receptor subunit beta 0.002 0.0999 0.0999
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.002 0.0999 0.0999
Brugia malayi excitatory GABA receptor EXP-1A 0.002 0.0999 0.0999
Echinococcus granulosus glycine receptor subunit beta 0.002 0.0999 0.0999
Schistosoma mansoni hypothetical protein 0.0073 0.6736 0.6736
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0103 1 1
Echinococcus multilocularis nAChR subunit 0.002 0.0999 0.0999
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Echinococcus granulosus glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.002 0.0999 0.0999
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Brugia malayi Cation transporter family protein 0.002 0.0999 0.0999
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0012 0.018 0.018
Schistosoma mansoni fatty-acid amide hydrolase 0.0103 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) amidase 0.0012 0.018 0.018
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0012 0.018 0.5
Trypanosoma cruzi amidase, putative 0.0012 0.018 0.5
Mycobacterium ulcerans amidase 0.0012 0.018 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.018 0.5
Brugia malayi Amidase family protein 0.0012 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Trypanosoma cruzi amidase, putative 0.0012 0.018 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) ACC-1 protein 0.002 0.0999 0.0999
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.002 0.0999 0.0999
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.002 0.0999 0.0999
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.018 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0012 0.018 0.5
Mycobacterium ulcerans amidase 0.0012 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.002 0.0999 0.0999
Onchocerca volvulus 0.002 0.0999 0.1544
Echinococcus multilocularis glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.002 0.0999 0.0999
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.002 0.0999 0.0999
Brugia malayi hypothetical protein 0.0071 0.647 0.647
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0103 1 1
Echinococcus multilocularis jun protein 0.009 0.8558 0.8558
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Onchocerca volvulus 0.002 0.0999 0.1544
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.002 0.0999 0.0999
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.002 0.0999 0.0999
Loa Loa (eye worm) ACC-1 protein 0.002 0.0999 0.0999
Onchocerca volvulus 0.002 0.0999 0.1544
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.002 0.0999 0.0999
Echinococcus granulosus fatty acid amide hydrolase 1 0.0103 1 1
Onchocerca volvulus 0.0071 0.647 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Schistosoma mansoni amidase 0.0103 1 1
Brugia malayi bZIP transcription factor family protein 0.009 0.8558 0.8558
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.018 0.018
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0012 0.018 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.002 0.0999 0.0999
Echinococcus multilocularis glycine receptor subunit beta 0.002 0.0999 0.0999
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0012 0.018 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999
Onchocerca volvulus Putative nachr subunit 0.002 0.0999 0.1544
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.002 0.0999 0.0999
Mycobacterium ulcerans amidase 0.0012 0.018 0.5
Echinococcus granulosus glycine receptor subunit beta 0.002 0.0999 0.0999
Mycobacterium ulcerans peptide amidase, GatA 0.0012 0.018 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0012 0.018 0.5
Onchocerca volvulus 0.002 0.0999 0.1544
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0012 0.018 0.018
Onchocerca volvulus 0.002 0.0999 0.1544
Brugia malayi Cation transporter family protein 0.002 0.0999 0.0999
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.002 0.0999 0.0999
Echinococcus granulosus nAChR subunit 0.002 0.0999 0.0999
Brugia malayi Cation transporter family protein 0.002 0.0999 0.0999
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.002 0.0999 0.0999
Brugia malayi putative amidase 0.0012 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.002 0.0999 0.0999
Entamoeba histolytica hypothetical protein 0.0011 0 0.5
Schistosoma mansoni jun-related protein 0.0073 0.6736 0.6736
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.002 0.0999 0.0999
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.002 0.0999 0.0999
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0012 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Schistosoma mansoni fatty-acid amide hydrolase 0.0012 0.018 0.018
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0012 0.018 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.002 0.0999 0.0999
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.002 0.0999 0.0999
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Echinococcus granulosus glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Echinococcus granulosus jun protein 0.009 0.8558 0.8558
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.002 0.0999 0.0999
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.8558 0.8558
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.002 0.0999 0.0999
Leishmania major hypothetical protein, conserved 0.0012 0.018 0.5
Mycobacterium ulcerans amidase 0.0012 0.018 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0012 0.018 0.018
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0103 1 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.018 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.8558 0.8558
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0012 0.018 0.5
Schistosoma mansoni nAChR subunit 0.002 0.0999 0.0999
Echinococcus multilocularis glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.002 0.0999 0.0999
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.002 0.0999 0.0999
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.002 0.0999 0.0999
Echinococcus granulosus fatty acid amide hydrolase 1 0.0103 1 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.002 0.0999 0.0999
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0012 0.018 0.5
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Mycobacterium ulcerans amidase 0.0012 0.018 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.002 0.0999 0.0999
Brugia malayi Amidase family protein 0.0012 0.018 0.018
Loa Loa (eye worm) LGC-31 protein 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0087 0.8292 0.8292
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.002 0.0999 0.0999
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.002 0.0999 0.0999
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.002 0.0999 0.0999

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 1208E ChEMBL. 11755334
MIC (functional) = 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 2005E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 2402E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida pseudotropicalis 2371E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida tropicalis 2808E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Cryptococcus neoformans 2867E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 1208E ChEMBL. 11755334
MIC (functional) = 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 2005E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Candida albicans 2402E ChEMBL. 11755334
MIC (functional) > 62 ug ml-1 In vitro Minimum inhibitory concentration (MIC) for antifungal activity against Cryptococcus neoformans 2867E ChEMBL. 11755334

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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