Detailed information for compound 1769717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.416 | Formula: C23H22O8
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccc2c(c1)OCCO2
  • InChi: 1S/C23H22O8/c1-2-3-6-29-22(26)13-30-15-10-16(24)23-17(25)12-19(31-21(23)11-15)14-4-5-18-20(9-14)28-8-7-27-18/h4-5,9-12,24H,2-3,6-8,13H2,1H3
  • InChiKey: VSIHRKWPBRVRCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Aldose reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium ulcerans oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldehyde reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Neospora caninum Oxidoreductase, aldo/keto reductase family, related Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni pol-related Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum ko:K00011 aldehyde reductase [EC1.1.1.21], putative Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei prostaglandin f synthase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense prostaglandin f synthase. putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Toxoplasma gondii aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum IPR001395,Aldo/keto reductase,domain-containing Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae PROBABLE OXIDOREDUCTASE Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans similar to putative aryl alcohol dehydrogenase family Aldose reductase   315 aa 314 aa 18.2 %
Trypanosoma cruzi aldo/keto reductase, putative Aldose reductase   315 aa 304 aa 29.3 %
Onchocerca volvulus Aldose reductase   315 aa 316 aa 36.7 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   315 aa 319 aa 18.2 %
Neospora caninum aldo/keto reductase family oxidoreductase, putative Aldose reductase   315 aa 291 aa 21.3 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   315 aa 319 aa 18.2 %
Candida albicans D-arabinose dehydrogenase, NADP-dependent Aldose reductase   315 aa 294 aa 35.4 %
Mycobacterium tuberculosis Conserved protein Aldose reductase   315 aa 323 aa 25.4 %
Candida albicans see also nonallelic CaP19.6816 Aldose reductase   315 aa 279 aa 29.7 %
Candida albicans D-arabinose dehydrogenase, NADP-dependent Aldose reductase   315 aa 294 aa 35.4 %
Leishmania mexicana aldo/keto reductase, putative,aldo/keto reductase family-like protein Aldose reductase   315 aa 349 aa 25.2 %
Onchocerca volvulus Aldose reductase   315 aa 324 aa 39.8 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   315 aa 319 aa 19.7 %
Candida albicans aryl alcohol dehydrogenase Aldose reductase   315 aa 319 aa 19.7 %
Mycobacterium ulcerans hypothetical protein Aldose reductase   315 aa 322 aa 24.8 %
Candida albicans putative aryl alcohol dehydrogenase Aldose reductase   315 aa 326 aa 20.9 %
Candida albicans see also nonallelic CaP19.6816 Aldose reductase   315 aa 279 aa 29.7 %
Toxoplasma gondii aldo/keto reductase family oxidoreductase Aldose reductase   315 aa 294 aa 24.8 %
Candida albicans putative aryl alcohol dehydrogenase Aldose reductase   315 aa 310 aa 20.0 %
Onchocerca volvulus Multiple coagulation factor deficiency protein 2 homolog Aldose reductase   315 aa 323 aa 40.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0068 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0068 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0068 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1725 0.4169 0.4169
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0068 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0068 0 0.5
Giardia lamblia Hypothetical protein 0.2387 0.5831 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0068 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0068 0 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0068 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3975 0.9828 0.9828
Brugia malayi phosphoglycerate mutase family protein 0.0068 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0068 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4044 1 1
Onchocerca volvulus 0.4044 1 1
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0068 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0068 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3975 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4044 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.3975 0.9828 0.9828
Giardia lamblia Hypothetical protein 0.2387 0.5831 0.5
Mycobacterium leprae conserved hypothetical protein 0.0068 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0068 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1725 0.4169 0.4169
Mycobacterium leprae probable isochorismate synthase EntC 0.0068 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0068 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0068 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0068 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2387 0.5831 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4044 1 1
Loa Loa (eye worm) hypothetical protein 0.4044 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.3975 0.9828 0.9828
Mycobacterium leprae conserved hypothetical protein 0.0068 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0068 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.3975 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.2318 0.566 0.566
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0068 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0068 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1725 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4044 1 1
Schistosoma mansoni 6-phosphofructokinase 0.4044 1 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0068 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0068 0 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4044 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0068 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0068 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0068 0 0.5
Brugia malayi UBASH3A protein homolog 0.0068 0 0.5
Mycobacterium ulcerans hypothetical protein 0.2387 0.5831 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.0068 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0068 0 0.5
Treponema pallidum phosphoglyceromutase 0.0068 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2387 0.5831 1
Brugia malayi phosphoglycerate mutase family protein 0.0068 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0068 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0068 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0068 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1725 0.4169 0.4169
Trichomonas vaginalis conserved hypothetical protein 0.0068 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0068 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0068 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0068 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.523 uM Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometric analysis ChEMBL. 23683835

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

No literature references available for this target.

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