Detailed information for compound 1491112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.492 | Formula: C23H31NO12
  • H donors: 8 H acceptors: 9 LogP: -2.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: CO[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@H]([C@@H]1O)O)NC(=O)/C(=C/c1ccc(c(c1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)C(=O)C)/C
  • InChi: 1S/C23H31NO12/c1-8(22(33)24-13-14(27)16(29)21(34-3)17(30)15(13)28)6-10-4-5-12(11(26)7-10)35-23-19(32)18(31)20(36-23)9(2)25/h4-7,13-21,23,26-32H,1-3H3,(H,24,33)/b8-6+/t13-,14+,15-,16-,17+,18-,19-,20+,21-,23+/m0/s1
  • InChiKey: LFHKNMMEABAJBZ-FJLRXKIYSA-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
Entamoeba histolytica hypothetical protein 0.0035 0.0242 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0131
Mycobacterium ulcerans dioxygenase 0.0034 0.0232 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.3426
Onchocerca volvulus 0.0047 0.0396 1
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0213 0.254 1
Plasmodium vivax ferrodoxin reductase, putative 0.0034 0.0232 0.0871
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0126
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.3426
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0088 0.3426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0223
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0417 0.0704
Plasmodium vivax ubiquinol cytochrome c oxidoreductase, putative 0.0213 0.254 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0131
Toxoplasma gondii ubiquinol cytochrome c oxidoreductase, putative 0.0213 0.254 1
Leishmania major hypothetical protein, conserved 0.0034 0.0232 0.059
Loa Loa (eye worm) hypothetical protein 0.0033 0.0218 0.0359
Brugia malayi hypothetical protein 0.0035 0.0242 0.0272
Mycobacterium tuberculosis Possible dioxygenase 0.0034 0.0232 1
Loa Loa (eye worm) ubiquinol-cytochrome c reductase 0.0462 0.5759 1
Mycobacterium leprae Probable Rieske iron-sulfur protein QcrA (Ubiquinol-cytochrome C reductase iron-sulfur subunit) 0.0034 0.0232 1
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0462 0.5759 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0365 0.0126
Mycobacterium ulcerans ring-hydroxylating dioxygenase, large terminal subunit 0.0034 0.0232 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0088 0.3771
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0265
Echinococcus multilocularis geminin 0.0165 0.1923 0.1722
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0012 0.0524
Schistosoma mansoni hypothetical protein 0.0165 0.1923 0.3076
Loa Loa (eye worm) hypothetical protein 0.0049 0.0417 0.0704
Entamoeba histolytica hypothetical protein 0.0035 0.0242 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0088 0.3426
Schistosoma mansoni hypothetical protein 0.0035 0.0242 0.0043
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2767 0.2587
Echinococcus granulosus geminin 0.0165 0.1923 0.3046
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0088 0.3771
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0213 0.254 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0242 0.0043
Brugia malayi hypothetical protein 0.023 0.2767 0.4724
Schistosoma mansoni hypothetical protein 0.0047 0.0396 0.0322
Wolbachia endosymbiont of Brugia malayi Rieske Fe-S protein 0.0213 0.254 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1923 0.3076
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0088 0.3426
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0265
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0012 0.5
Mycobacterium tuberculosis Probable rieske iron-sulfur protein QcrA 0.0034 0.0232 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0365 0.0489
Mycobacterium ulcerans Rieske iron-sulfur protein QcrA 0.0034 0.0232 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0088 0.3426
Mycobacterium ulcerans hypothetical protein 0.0034 0.0232 1
Mycobacterium ulcerans oxidoreductase 0.0034 0.0232 1
Leishmania major reiske iron-sulfur protein precursor, putative 0.0213 0.254 1
Loa Loa (eye worm) hypothetical protein 0.0462 0.5759 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0417 0.058
Mycobacterium tuberculosis Unknown protein 0.0034 0.0232 1
Plasmodium falciparum cytochrome b-c1 complex subunit Rieske, putative 0.0213 0.254 1
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2767 0.4576
Mycobacterium ulcerans oxidoreductase 0.0034 0.0232 1
Trypanosoma brucei rieske iron-sulfur protein, mitochondrial precursor 0.0213 0.254 0.5
Schistosoma mansoni survival motor neuron protein 0.0047 0.0396 0.0322
Schistosoma mansoni ubiquinol--cytochrome C reductase 0.0462 0.5759 1
Mycobacterium ulcerans oxidoreductase 0.0034 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.023 0.2767 0.4793
Plasmodium falciparum ferrodoxin reductase-like protein 0.0034 0.0232 0.0871
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.0462 0.5759 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0088 0.3426
Loa Loa (eye worm) hypothetical protein 0.0034 0.0232 0.0383
Mycobacterium ulcerans hypothetical protein 0.0023 0.0088 0.3426
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0396 0.0544
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0365 0.0223
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0417 0.058
Echinococcus granulosus ubiquinol cytochrome c reductase Rieske 0.0462 0.5759 1
Entamoeba histolytica hypothetical protein 0.0035 0.0242 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0088 0.0131
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0365 0.0614
Entamoeba histolytica hypothetical protein 0.0035 0.0242 1
Echinococcus multilocularis ubiquinol cytochrome c reductase, Rieske 0.0462 0.5759 0.5654
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0218 0.023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0365 0.0265

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM Inhibition of protein synthesis in Escherichia coli assessed as green fluorescent protein synthesis by coupled transcription-translation assay ChEMBL. 19770276
IC90 (functional) = 2 uM Inhibition of protein synthesis in Escherichia coli assessed as green fluorescent protein synthesis by coupled transcription-translation assay ChEMBL. 19770276
MIC (functional) = 150 ug ml-1 Antimicrobial activity against tolC deficient Escherichia coli by after 2 hrs ChEMBL. 19770276

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 19770276

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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