Detailed information for compound 1821636

Basic information

Technical information
  • TDR Targets ID: 1821636
  • Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxym ethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6 -(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2- (3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S, 5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan -2-yl]oxychromen-4-one
  • MW: 788.657 | Formula: C33H40O22
  • H donors: 14 H acceptors: 15 LogP: -3.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C33H40O22/c34-6-15-19(40)22(43)25(46)32(51-15)54-29-17(8-36)53-31(27(48)24(29)45)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)30(21(18)42)55-33-26(47)23(44)20(41)16(7-35)52-33/h1-5,15-17,19-20,22-27,29,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,22+,23+,24-,25-,26-,27-,29-,31-,32+,33+/m1/s1
  • InChiKey: DSTTZTNJZXGRRF-JSXPJZBBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
  • 7-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
  • 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
  • 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

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
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0621 0.0886
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0217 0.5382 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0248 0.5005
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Entamoeba histolytica cysteine proteinase, putative 0.0038 0.0496 0.7998
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.0621 0.1153
Brugia malayi Cathepsin L-like precursor 0.0025 0.0158 0.0294
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0248 0.0462
Onchocerca volvulus 0.0038 0.0496 0.1467
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0931 0.173
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0217 0.5382 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0248 0.0462
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0158 0.0294
Brugia malayi Cathepsin L-like cysteine proteinase 0.0025 0.0158 0.0294
Schistosoma mansoni hypothetical protein 0.0036 0.0463 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Plasmodium vivax vivapain-2 0.0038 0.0496 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0038 0.0496 0.0922
Toxoplasma gondii cathepsin CPL 0.0038 0.0496 0.0483
Onchocerca volvulus Cathepsin L homolog 0.0038 0.0496 0.1467
Schistosoma mansoni alpha-glucosidase 0.0163 0.3927 0.7295
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0621 0.0725
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0931 0.0931
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0621 0.0621
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0931 0.0931
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0621 0.1153
Onchocerca volvulus 0.0038 0.0496 0.1467
Echinococcus granulosus mitogen activated protein kinase 0.0217 0.5382 0.5382
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Echinococcus multilocularis mitogen activated protein kinase 3 0.0217 0.5382 0.5382
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Entamoeba histolytica cysteine proteinase, putative 0.0038 0.0496 0.7998
Trypanosoma cruzi cysteine peptidase, putative 0.0143 0.3374 0.6268
Leishmania major cathepsin L-like protease 0.0143 0.3374 0.6088
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0217 0.5382 1
Trypanosoma cruzi cysteine peptidase, putative 0.0143 0.3374 0.6268
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0248 0.5005
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Echinococcus multilocularis cysteine protease 0.0038 0.0496 0.0496
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.1013 0.1883
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0931 0.0931
Brugia malayi MAP kinase sur-1 0.0217 0.5382 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0621 0.1153
Schistosoma mansoni alpha glucosidase 0.0042 0.0621 0.1153
Leishmania major cathepsin L-like protease 0.0038 0.0496 0.0483
Giardia lamblia Kinase, CMGC MAPK 0.0217 0.5382 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Schistosoma mansoni alpha-glucosidase 0.0163 0.3927 0.7295
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0217 0.5382 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0038 0.0496 0.0496
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0621 0.1153
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.4647 0.8593
Echinococcus granulosus cathepsin L cysteine proteinase 0.0038 0.0496 0.0496
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.4647 0.4647
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Trichomonas vaginalis CMGC family protein kinase 0.0217 0.5382 1
Echinococcus multilocularis tumor protein p63 0.0386 1 1
Loa Loa (eye worm) fibroinase 0.0038 0.0496 0.0648
Plasmodium falciparum cysteine proteinase falcipain 3 0.0038 0.0496 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0038 0.0496 0.0496
Leishmania major cathepsin L-like protease 0.0038 0.0496 0.0483
Schistosoma mansoni cathepsin F (C01 family) 0.0038 0.0496 0.0922
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0038 0.0496 0.0648
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0131 0.3035 0.564
Echinococcus multilocularis cathepsin L cysteine protease 0.0038 0.0496 0.0496
Trichomonas vaginalis CMGC family protein kinase 0.0217 0.5382 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0038 0.0496 0.0496
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Schistosoma mansoni cathepsin F (C01 family) 0.0038 0.0496 0.0922
Leishmania major cathepsin L-like protease 0.0143 0.3374 0.6088
Brugia malayi cathepsin L-like precursor 0.0025 0.0158 0.0294
Loa Loa (eye worm) hypothetical protein 0.0038 0.0496 0.0648
Onchocerca volvulus 0.0038 0.0496 0.1467
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0931 0.173
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0053 0.0921 0.1461
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Leishmania major cathepsin L-like protease 0.0038 0.0496 0.0483
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0038 0.0496 0.0648
Brugia malayi hypothetical protein 0.0028 0.0248 0.0462
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Onchocerca volvulus 0.0038 0.0496 0.1467
Trypanosoma cruzi cysteine peptidase, putative 0.0143 0.3374 0.6268
Schistosoma mansoni cathepsin F (C01 family) 0.0025 0.0158 0.0294
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.4647 0.4647
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0025 0.0158 0.0294
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0621 0.1153
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0621 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0217 0.5382 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0621 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0931 0.173
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.5382 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0038 0.0496 1
Onchocerca volvulus Cathepsin L homolog 0.0038 0.0496 0.1467
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0217 0.5382 1
Loa Loa (eye worm) ctsf protein 0.0038 0.0496 0.0648
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0621 0.1153
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Loa Loa (eye worm) cysteine protease 0.0038 0.0496 0.0648
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Loa Loa (eye worm) hypothetical protein 0.0057 0.1013 0.1637
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.4647 0.4647
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.4647 0.8634
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0463 0.086
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0621 0.1153
Onchocerca volvulus 0.0038 0.0496 0.1467
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0248 0.0462
Echinococcus granulosus mitogen activated protein kinase 3 0.0217 0.5382 0.5382
Leishmania major cathepsin L-like protease 0.0038 0.0496 0.0483
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Trichomonas vaginalis CMGC family protein kinase 0.0217 0.5382 1
Brugia malayi Cathepsin L-like precursor 0.0025 0.0158 0.0294
Trypanosoma cruzi cysteine peptidase, putative 0.0038 0.0496 0.0922
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0921 0.1711
Entamoeba histolytica cysteine protease, putative 0.0038 0.0496 0.7998
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Trypanosoma cruzi major cysteine proteinase, putative 0.0113 0.2539 0.4717
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0217 0.5382 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0931 0.1479
Trichomonas vaginalis CMGC family protein kinase 0.0217 0.5382 1
Echinococcus multilocularis mitogen activated protein kinase 0.0217 0.5382 0.5382
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0931 0.173
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0931 0.0931
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0248 0.5005
Onchocerca volvulus 0.0057 0.1013 0.3707
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0621 0.0725
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Plasmodium vivax vivapain-2 0.0038 0.0496 1
Leishmania major cathepsin L-like protease 0.0143 0.3374 0.6088
Onchocerca volvulus Cathepsin F homolog 0.0038 0.0496 0.1467
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0621 0.1153
Brugia malayi Papain family cysteine protease containing protein 0.0038 0.0496 0.0922
Leishmania major cathepsin L-like protease 0.0038 0.0496 0.0483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Trypanosoma brucei glucosidase, putative 0.0042 0.0621 0.1153
Loa Loa (eye worm) hypothetical protein 0.0028 0.0248 0.0173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0921 0.1461
Echinococcus multilocularis cathepsin L cysteine protease 0.0038 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0036 0.0463 0.0583
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0621 0.1153
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Echinococcus granulosus cathepsin l1 0.0038 0.0496 0.0496
Leishmania major cysteine peptidase A (CPA) 0.0038 0.0496 0.0483
Echinococcus multilocularis cysteine protease 0.0038 0.0496 0.0496
Onchocerca volvulus 0.0038 0.0496 0.1467
Entamoeba histolytica cysteine proteinase, putative 0.0025 0.0158 0.2545
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0038 0.0496 1
Echinococcus granulosus cathepsin l1 0.0025 0.0158 0.0158
Onchocerca volvulus 0.011 0.2465 1
Brugia malayi Cathepsin L-like precursor 0.0038 0.0496 0.0922
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Trypanosoma cruzi cruzipain precursor, putative 0.0143 0.3374 0.6268
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0496 0.0922
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0217 0.5382 1
Onchocerca volvulus 0.0038 0.0496 0.1467
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0217 0.5382 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Trypanosoma brucei protein kinase, putative 0.0217 0.5382 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0921 0.1711
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0038 0.0496 0.0922
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.0621 0.1153
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0143 0.3374 0.6268
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0038 0.0496 0.0922
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0621 0.1153
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0621 0.1153

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 85.6 % Induction of mushroom tyrosinase activity using L-tyrosine as substrate at 200 uM after 30 mins ChEMBL. 24433966
Activity (binding) = 89 % Induction of mushroom tyrosinase activity using L-tyrosine as substrate at 100 uM after 30 mins ChEMBL. 24433966
Activity (ADMET) = 95.1 % Cytotoxicity against mouse B16F10 cells assessed as cell viability at 10 uM by MTT assay ChEMBL. 24433966
Activity (binding) = 95.2 % Induction of mushroom tyrosinase activity using L-tyrosine as substrate at 50 uM after 30 mins ChEMBL. 24433966
Activity (binding) = 104.6 % Induction of mushroom tyrosinase activity using L-DOPA as substrate at 100 uM after 30 mins ChEMBL. 24433966
Activity (binding) = 107.6 % Induction of mushroom tyrosinase activity using L-DOPA as substrate at 50 uM after 30 mins ChEMBL. 24433966
Activity (binding) = 110.3 % Induction of mushroom tyrosinase activity using L-DOPA as substrate at 200 uM after 30 mins ChEMBL. 24433966

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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