Detailed information for compound 562366

Basic information

Technical information
  • TDR Targets ID: 562366
  • Name: methyl (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R, 3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxy phenyl)ethoxy]tetrahydropyran-2-yl]methoxy]et hyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-( hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyr an-3-carboxylate
  • MW: 686.655 | Formula: C31H42O17
  • H donors: 8 H acceptors: 10 LogP: -2.24 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1
  • InChiKey: STKUCSFEBXPTAY-YTECAPLWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-tetrahydropyranyl]methoxy]ethyl]-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4H-pyran-3-carboxylic acid methyl ester
  • methyl (5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
  • (5E,6S)-5-ethylidene-4-[2-keto-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid methyl ester
  • nuezhenide
  • 39011-92-2
  • Specnuezhenide
  • beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 6-(3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate), trans-
  • 2-(4-Hydroxyphenyl)ethyl-6-(3-ethylidene-2-(beta-D-glucopyranosyloxyl)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate)-beta-D-glucopyranoside

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 hypothetical protein 0.004 0.033 0.0383
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0335 0.0008
Loa Loa (eye worm) hypothetical protein 0.0125 0.6431 0.7465
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0824 0.051
Trichomonas vaginalis chromobox protein, putative 0.0071 0.2571 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0824 0.0956
Loa Loa (eye worm) growth/differentiation factor 10 0.004 0.033 0.0383
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0552 0.0969
Echinococcus multilocularis chromobox protein 1 0.0071 0.2571 0.2318
Onchocerca volvulus Huntingtin homolog 0.0125 0.6431 1
Schistosoma mansoni chromobox protein 0.0071 0.2571 0.2571
Brugia malayi Heterochromatin protein 1 0.0071 0.2571 0.2985
Schistosoma mansoni tgf-beta family 0.004 0.033 0.033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0824 0.0824
Loa Loa (eye worm) hypothetical protein 0.004 0.033 0.0383
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1165 0.1353
Echinococcus granulosus chromobox protein 1 0.0071 0.2571 0.2318
Echinococcus granulosus chromobox protein 1 0.0071 0.2571 0.2318
Brugia malayi Transforming growth factor beta like domain containing protein 0.004 0.033 0.0383
Brugia malayi Transforming growth factor beta like domain containing protein 0.004 0.033 0.0383
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0824 0.0824
Onchocerca volvulus Huntingtin homolog 0.0125 0.6431 1
Loa Loa (eye worm) LjBmp2/4b 0.004 0.033 0.0383
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0552 0.0969
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1165 0.1353
Echinococcus granulosus anti dorsalizing morphogenetic protein 1a 0.0155 0.8614 0.8567
Brugia malayi hypothetical protein 0.004 0.033 0.0383
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1165 0.1353
Brugia malayi chromobox protein homolog 3 0.004 0.0335 0.0389
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0824 0.051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0824 0.051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0824 0.051
Echinococcus multilocularis geminin 0.0174 1 1
Echinococcus multilocularis chromobox protein 1 0.0071 0.2571 0.2318
Schistosoma mansoni chromobox protein 0.0071 0.2571 0.2571
Trichomonas vaginalis chromobox protein, putative 0.0071 0.2571 1
Brugia malayi hypothetical protein 0.0125 0.6431 0.7465
Loa Loa (eye worm) hypothetical protein 0.0125 0.6431 0.7465
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0824 0.0824
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0824 0.0956
Schistosoma mansoni hypothetical protein 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.033 0.0383
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0552 0.0363
Loa Loa (eye worm) bone morphogenic protein 6 0.0155 0.8614 1
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.2571 0.2985
Echinococcus multilocularis anti dorsalizing morphogenetic protein 1a 0.0155 0.8614 0.8567
Brugia malayi Transforming growth factor beta like domain containing protein 0.0155 0.8614 1
Schistosoma mansoni hypothetical protein 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1165 0.1353
Loa Loa (eye worm) hypothetical protein 0.004 0.0335 0.0389
Schistosoma mansoni tgf-beta family 0.004 0.033 0.033

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 12.2 % Activation of PPARalpha transfected into HEK cells at 100 uM by luciferase assay ChEMBL. 20000781
Inhibition (binding) Inhibition of GLUT4 ChEMBL. 20000781
Inhibition (functional) = -38.2 % Inhibition of adipocyte differentiation in mouse 3T3L1 cells assessed as inhibition of 2 deoxy-D[3H]glucose uptake at 1 mg/ml after 15 mins by scintillation counter relative to control ChEMBL. 20000781
Inhibition (functional) = -28.3 % Inhibition of adipocyte differentiation in mouse 3T3L1 cells assessed as inhibition of 2 deoxy-D[3H]glucose uptake at 0.2 mg/ml after 15 mins by scintillation counter relative to control ChEMBL. 20000781
Inhibition (functional) = -27.9 % Inhibition of adipocyte differentiation in mouse 3T3L1 cells assessed as inhibition of 2 deoxy-D[3H]glucose uptake at 0.5 mg/ml after 15 mins by scintillation counter relative to control ChEMBL. 20000781
Inhibition (functional) = -15.2 % Inhibition of adipocyte differentiation in mouse 3T3L1 cells assessed as inhibition of 2 deoxy-D[3H]glucose uptake at 0.05 mg/ml after 15 mins by scintillation counter relative to control ChEMBL. 20000781

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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