Detailed information for compound 1018111

Basic information

Technical information
  • TDR Targets ID: 1018111
  • Name: 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4 ,6-trihydroxy-1-benzofuran-3-one
  • MW: 334.278 | Formula: C16H14O8
  • H donors: 5 H acceptors: 6 LogP: 1.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(O)cc(cc1O)CC1(O)Oc2c(C1=O)c(O)cc(c2)O
  • InChi: 1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3
  • InChiKey: YCDTYNVODFTPCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3,5-dihydroxy-4-methoxy-phenyl)methyl]-2,4,6-trihydroxy-benzofuran-3-one
  • 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-3-benzofuranone
  • 2-(3,5-dihydroxy-4-methoxy-benzyl)-2,4,6-trihydroxy-benzofuran-3-one
  • 2-[(3,5-dihydroxy-4-methoxy-phenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one
  • 3(2H)-Benzofuranone, 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-
  • AIDS-107321
  • AIDS107321
  • Amaronola B

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
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.4769 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.1397 0.0628
Schistosoma mansoni hypothetical protein 0.0036 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.4769 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4769 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.6159 0.5815
Loa Loa (eye worm) hypothetical protein 0.0018 0.2214 0.3595
Loa Loa (eye worm) hypothetical protein 0.0018 0.2214 0.3595
Loa Loa (eye worm) hypothetical protein 0.0024 0.4769 0.7744
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.4769 1
Entamoeba histolytica hypothetical protein 0.0036 1 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.6159 0.5535
Mycobacterium ulcerans hypothetical protein 0.0024 0.4769 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0821 0.1333
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.4769 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.1397 0.1213
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4769 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1397 0.1213
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.1397 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.1397 0.1213
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4769 1
Entamoeba histolytica hypothetical protein 0.0036 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4769 1
Onchocerca volvulus 0.0027 0.6159 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.6159 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.1802 0.1199
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.4769 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4769 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.1397 0.2269
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4769 0.4302
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.1397 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.1802 0.1199
Echinococcus granulosus intermediate filament protein 0.0027 0.6159 0.6076
Brugia malayi intermediate filament protein 0.0027 0.6159 0.5815
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.1802 0.1199
Echinococcus multilocularis musashi 0.0027 0.6159 0.6076
Loa Loa (eye worm) hypothetical protein 0.0024 0.4769 0.7744
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.1397 0.5
Echinococcus multilocularis lamin 0.0027 0.6159 0.6076
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4769 0.5
Echinococcus granulosus lamin dm0 0.0027 0.6159 0.6076
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.2214 0.2422
Echinococcus granulosus lamin 0.0027 0.6159 0.6076
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.2214 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1397 0.1213
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4769 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.5949 0.9658
Echinococcus multilocularis lamin dm0 0.0027 0.6159 0.6076
Onchocerca volvulus 0.0027 0.6159 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.6159 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.1397 0.1213
Loa Loa (eye worm) hypothetical protein 0.0018 0.2214 0.3595
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.2214 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.1397 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4769 0.4302
Loa Loa (eye worm) hypothetical protein 0.0024 0.4769 0.7744
Schistosoma mansoni lamin 0.0027 0.6159 0.5535
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.4769 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4769 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.1397 0.5
Schistosoma mansoni lamin 0.0027 0.6159 0.5535
Brugia malayi isocitrate dehydrogenase 0.0016 0.1397 0.0628
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.2214 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.1802 0.1199
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.1397 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.2214 0.3595
Entamoeba histolytica hypothetical protein 0.0036 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1397 0.1213
Entamoeba histolytica hypothetical protein 0.0036 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.6159 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4769 0.4302
Loa Loa (eye worm) hypothetical protein 0.0013 0.021 0.0342
Loa Loa (eye worm) hypothetical protein 0.0018 0.2214 0.3595

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimicrobial activity against Candida albicans ChEMBL. 10346966
IC50 (functional) > 50 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 12502337
IC50 (functional) > 50 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 ChEMBL. 12502337

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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