Detailed information for compound 1012420

Basic information

Technical information
  • TDR Targets ID: 1012420
  • Name: 4-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[ (2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran -2-yl]methyl]oxan-2-yl]-2-methylprop-1-enyl]- 1,3-oxazol-5-yl]butanoic acid
  • MW: 453.526 | Formula: C23H35NO8
  • H donors: 4 H acceptors: 6 LogP: 1.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCc1cnc(o1)/C=C(/C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)\C
  • InChi: 1S/C23H35NO8/c1-12(8-19-24-10-16(31-19)5-4-6-20(26)27)7-17-22(29)21(28)15(11-30-17)9-18-23(32-18)13(2)14(3)25/h8,10,13-15,17-18,21-23,25,28-29H,4-7,9,11H2,1-3H3,(H,26,27)/b12-8+/t13-,14-,15-,17-,18-,21+,22-,23-/m0/s1
  • InChiKey: HQAQGJWDOAZQNL-ARSYZEOWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-2-methyl-prop-1-enyl]oxazol-5-yl]butanoic acid
  • 4-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-2-tetrahydropyranyl]-2-methylprop-1-enyl]-5-oxazolyl]butanoic acid
  • 4-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-2-methyl-prop-1-enyl]oxazol-5-yl]butyric acid
  • 4-[2-[(E)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyl-prop-1-enyl]-1,3-oxazol-5-yl]butanoic acid

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 Carboxylesterase family protein 0.0976 0.1678 0.1678
Chlamydia trachomatis protoporphyrinogen oxidase 0.0045 0.0064 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0976 0.1678 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0976 0.1678 0.1678
Entamoeba histolytica hypothetical protein 0.0039 0.0053 0.5
Brugia malayi hypothetical protein 0.0039 0.0053 0.0053
Echinococcus multilocularis acetylcholinesterase 0.5774 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0018 0.0018
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0053 0.0053
Brugia malayi hypothetical protein 0.0019 0.0018 0.0018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0019 0.0018 0.0018
Schistosoma mansoni acetylcholinesterase 0.0976 0.1678 0.1678
Brugia malayi hypothetical protein 0.0045 0.0064 0.0064
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0006 0.0006
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0042 0.5113
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Brugia malayi aspartic protease BmAsp-1, identical 0.0019 0.0018 0.0018
Brugia malayi Carboxylesterase family protein 0.0976 0.1678 0.1678
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0399 0.0678 0.0678
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0062 0.0062
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Entamoeba histolytica hypothetical protein 0.0039 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0027 0.0032 0.0032
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0042 0.0042
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0399 0.0678 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Brugia malayi Pepsin A precursor 0.0019 0.0018 0.0018
Brugia malayi aspartic protease BmAsp-2, identical 0.0019 0.0018 0.0018
Echinococcus multilocularis para nitrobenzyl esterase 0.0976 0.1678 0.1678
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.5774 1 1
Schistosoma mansoni gliotactin 0.0976 0.1678 0.1678
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0178 0.0294 0.0294
Trypanosoma cruzi UDP-galactopyranose mutase 0.0045 0.0064 0.0505
Echinococcus granulosus choline O acetyltransferase 0.0178 0.0294 0.0294
Echinococcus granulosus potassium voltage gated channel subfamily H 0.004 0.0055 0.0055
Onchocerca volvulus 0.0976 0.1678 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0042 0.0042
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Brugia malayi Choline O-acetyltransferase 0.0178 0.0294 0.0294
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0976 0.1678 0.1678
Onchocerca volvulus 0.0976 0.1678 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0032 0.0032
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0006 0.0006
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0045 0.0064 0.5
Echinococcus multilocularis carboxylesterase 5A 0.5774 1 1
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus granulosus neuroligin 0.0976 0.1678 0.1678
Onchocerca volvulus 0.0027 0.0032 0.019
Schistosoma mansoni memapsin-2 (A01 family) 0.0467 0.0796 0.0796
Loa Loa (eye worm) aspartyl protease 6 0.0019 0.0018 0.0018
Schistosoma mansoni neuroligin 3 (S09 family) 0.0976 0.1678 0.1678
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0042 0.0042
Plasmodium falciparum protoporphyrinogen oxidase 0.0045 0.0064 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0027 0.0032 0.0032
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0045 0.0064 0.0064
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Schistosoma mansoni cathepsin D (A01 family) 0.0019 0.0018 0.0018
Echinococcus granulosus acetylcholinesterase 0.5774 1 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.0678 0.0678
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0045 0.0064 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0045 0.0064 1
Onchocerca volvulus 0.0045 0.0064 0.0384
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0027 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0019 0.0018 0.0018
Plasmodium vivax SET domain protein, putative 0.0032 0.0042 0.5113
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.5774 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0053 0.0053
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0598 0.1023 0.5943
Schistosoma mansoni amine oxidase 0.0045 0.0064 0.0064
Brugia malayi SWIRM domain containing protein 0.0045 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.0039 0.0053 0.0053
Brugia malayi Carboxylesterase family protein 0.5774 1 1
Brugia malayi hypothetical protein 0.0019 0.0018 0.0018
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0042 0.0042
Leishmania major C-8 sterol isomerase-like protein 0.0399 0.0678 1
Onchocerca volvulus 0.0027 0.0032 0.019
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0062 0.0062
Schistosoma mansoni BC026374 protein (S09 family) 0.0976 0.1678 0.1678
Echinococcus granulosus lysine specific histone demethylase 1A 0.0045 0.0064 0.0064
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0976 0.1678 0.1678
Trichomonas vaginalis spcc417.12 protein, putative 0.0976 0.1678 1
Echinococcus granulosus acetylcholinesterase 0.5774 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0042 0.0042
Trichomonas vaginalis set domain proteins, putative 0.0257 0.0431 0.2486
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Echinococcus multilocularis protoporphyrinogen oxidase 0.0045 0.0064 0.0064
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0006 0.0006
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0976 0.1678 0.1678
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0045 0.0064 1
Onchocerca volvulus 0.0257 0.0431 0.2569
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0643 0.1102 0.643
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0064 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0042 0.0042
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0051 0.0194
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0976 0.1678 1
Plasmodium vivax hypothetical protein, conserved 0.0045 0.0064 1
Onchocerca volvulus 0.0976 0.1678 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0045 0.0064 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0051 0.0194
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0045 0.0064 0.0064
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0027 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0204 0.034 0.034
Schistosoma mansoni amine oxidase 0.0045 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0027 0.0032 0.0032
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.004 0.0055 0.0055
Echinococcus granulosus para nitrobenzyl esterase 0.0976 0.1678 0.1678
Onchocerca volvulus 0.0027 0.0032 0.019
Schistosoma mansoni choline o-acyltransferase 0.0178 0.0294 0.0294
Loa Loa (eye worm) hypothetical protein 0.0012 0.0006 0.0006
Onchocerca volvulus 0.0976 0.1678 1
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0046
Loa Loa (eye worm) choline O-acetyltransferase 0.0178 0.0294 0.0294
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0976 0.1678 0.1678
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0056 0.0083 0.0083
Echinococcus multilocularis 0.0045 0.0064 0.0064
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Echinococcus multilocularis acetylcholinesterase 0.5774 1 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0027 0.0032 0.0032
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0019 0.0018 0.0018
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0006 0.0006
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.5774 1 1
Brugia malayi Carboxylesterase family protein 0.0976 0.1678 0.1678
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis choline O acetyltransferase 0.0178 0.0294 0.0294
Onchocerca volvulus 0.0019 0.0018 0.011
Onchocerca volvulus 0.0976 0.1678 1
Loa Loa (eye worm) carboxylesterase 0.5774 1 1
Schistosoma mansoni choline o-acyltransferase 0.0027 0.0032 0.0032
Onchocerca volvulus 0.0032 0.0042 0.025
Trypanosoma cruzi UDP-galactopyranose mutase 0.0045 0.0064 0.0505
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0019 0.0018 0.0018
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.0377 0.0377
Trypanosoma brucei C-8 sterol isomerase, putative 0.0399 0.0678 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0027 0.0032 0.0032
Onchocerca volvulus 0.0019 0.0018 0.011
Brugia malayi Carboxylesterase family protein 0.0976 0.1678 0.1678
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0027 0.0032 0.0032
Mycobacterium ulcerans carboxylesterase, LipT 0.0976 0.1678 1
Entamoeba histolytica hypothetical protein 0.0039 0.0053 0.5
Loa Loa (eye worm) carboxylesterase 0.0976 0.1678 0.1678
Brugia malayi amine oxidase, flavin-containing family protein 0.0045 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0019 0.0018 0.0018
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0643 0.1102 0.643
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.004 0.004
Brugia malayi Eukaryotic aspartyl protease family protein 0.0019 0.0018 0.0018
Echinococcus granulosus lysine specific histone demethylase 1A 0.0045 0.0064 0.0064
Loa Loa (eye worm) carboxylesterase 0.0976 0.1678 0.1678
Brugia malayi Pre-SET motif family protein 0.0225 0.0377 0.0377
Toxoplasma gondii histone lysine-specific demethylase 0.0045 0.0064 1
Brugia malayi Choline O-acetyltransferase 0.0178 0.0294 0.0294
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0053 0.0053
Schistosoma mansoni cathepsin D (A01 family) 0.0019 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis BC026374 protein (S09 family) 0.0976 0.1678 0.1678
Echinococcus multilocularis neuroligin 0.0976 0.1678 0.1678
Loa Loa (eye worm) acetylcholinesterase 1 0.5774 1 1
Leishmania major UDP-galactopyranose mutase 0.0045 0.0064 0.0505
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0976 0.1678 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0019 0.0018 0.0018
Echinococcus granulosus carboxylesterase 5A 0.5774 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0027 0.0032 0.0032
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.0018 0.0018
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0976 0.1678 1
Entamoeba histolytica hypothetical protein 0.0039 0.0053 0.5
Brugia malayi hypothetical protein 0.0976 0.1678 0.1678
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0006 0.0006
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0045 0.0064 0.0064
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.004 0.0055 0.0055
Echinococcus granulosus BC026374 protein S09 family 0.0976 0.1678 0.1678
Onchocerca volvulus 0.0027 0.0032 0.019
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0045 0.0064 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.004 0.0055 0.0055
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0042 0.0042

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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