Detailed information for compound 571853

Basic information

Technical information
  • TDR Targets ID: 571853
  • Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,2 3E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3 S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-te trahydropyran-2-yl]oxy-1,3,5,6,9,11,17,37-oct ahydroxy-15,16,18-trimethyl-13-oxo-14,39-diox abicyclo[33.3.1]nonatriaconta-19,21,23,25,27, 29,31-heptaene-36-carboxylic acid; (2R,3R,4R, 5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  • MW: 1119.29 | Formula: C54H90N2O22
  • H donors: 18 H acceptors: 18 LogP: -3.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@@H](C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
  • InChi: 1S/C47H73NO17.C7H17NO5/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);4-13H,2-3H2,1H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;4-,5+,6+,7+/m00/s1
  • InChiKey: BMTUXPZRZGAUCT-LBUWUQBSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  • (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-azanyl-3,5-dihydroxy-6-methyl-oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  • (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-13-keto-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  • (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
  • amphoglucamine

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
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.0498 0.0678
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0068 0.0544 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0028 0.0044
Echinococcus multilocularis serotonin transporter 0.0101 0.0919 0.1266
Loa Loa (eye worm) hypothetical protein 0.0125 0.1191 0.1857
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0359 0.0841
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.005 0.0053
Brugia malayi Bromodomain containing protein 0.0022 0.0027 0.0038
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0544 0.0743
Trypanosoma cruzi Aminopeptidase M1, putative 0.0192 0.1957 1
Brugia malayi hypothetical protein 0.0068 0.0544 0.0758
Echinococcus multilocularis 0.0064 0.0498 0.0678
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0192 0.1957 0.4587
Echinococcus granulosus neuropeptide s receptor 0.0265 0.2785 0.387
Brugia malayi TATA binding protein associated factor 0.0068 0.0544 0.0758
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0068 0.0544 0.1276
Schistosoma mansoni microtubule-associated protein tau 0.0396 0.4266 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0068 0.0544 0.0849
Onchocerca volvulus 0.008 0.0684 0.0889
Brugia malayi Pre-SET motif family protein 0.0024 0.005 0.007
Brugia malayi hypothetical protein 0.0122 0.1155 0.1609
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0068 0.0544 0.0743
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0068 0.0544 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.005 0.0118
Echinococcus multilocularis neuropeptide receptor A26 0.0265 0.2785 0.387
Leishmania major UDP-galactopyranose mutase 0.0064 0.0498 0.2034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Brugia malayi Peptidase family M1 containing protein 0.0068 0.0544 0.0758
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0031 0.0126 0.0196
Trypanosoma brucei aminopeptidase, putative 0.0068 0.0544 0.2285
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Brugia malayi Bromodomain containing protein 0.0043 0.0266 0.0371
Schistosoma mansoni aminopeptidase A (M01 family) 0.0068 0.0544 0.1276
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Echinococcus granulosus microtubule associated protein 2 0.0396 0.4266 0.5935
Plasmodium vivax hypothetical protein, conserved 0.0064 0.0498 0.9067
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0192 0.1957 1
Trypanosoma cruzi aminopeptidase, putative 0.0068 0.0544 0.2285
Brugia malayi hypothetical protein 0.0064 0.0498 0.0694
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0359 0.056
Echinococcus granulosus geminin 0.0097 0.088 0.1211
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0031 0.0126 0.1528
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0359 0.05
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0192 0.1957 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0138 0.1344 0.1859
Loa Loa (eye worm) hypothetical protein 0.0068 0.0544 0.0849
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0192 0.1957 1
Loa Loa (eye worm) norepinephrine transporter 0.0101 0.0919 0.1433
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0064 0.0498 0.1168
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0359 0.0484
Echinococcus granulosus leukotriene A 4 hydrolase 0.0068 0.0544 0.0743
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0161 0.0378
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0068 0.0544 1
Schistosoma mansoni hypothetical protein 0.0097 0.088 0.2064
Loa Loa (eye worm) hypothetical protein 0.0586 0.6413 1
Toxoplasma gondii aminopeptidase N protein 0.0068 0.0544 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0068 0.0544 0.1276
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0192 0.1957 0.4587
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0359 0.0484
Echinococcus granulosus lysosomal alpha glucosidase 0.0138 0.1344 0.1859
Loa Loa (eye worm) hypothetical protein 0.0023 0.0043 0.0068
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0544 0.2285
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Mycobacterium ulcerans aminopeptidase N PepN 0.0068 0.0544 0.0048
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0192 0.1957 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0359 0.0484
Brugia malayi Pre-SET motif family protein 0.0167 0.1674 0.2333
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0125 0.1191 0.1645
Loa Loa (eye worm) hypothetical protein 0.0101 0.0919 0.1433
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0125 0.1191 0.5817
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0359 0.0484
Schistosoma mansoni sodium/chloride dependent transporter 0.0101 0.0919 0.2155
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0029 0.0103 0.016
Plasmodium vivax hypothetical protein, conserved 0.0064 0.0498 0.9067
Echinococcus granulosus neuropeptide receptor A26 0.0265 0.2785 0.387
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0138 0.1344 0.2096
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0544 0.2285
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0192 0.1957 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0103 0.016
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0068 0.0544 0.2285
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0544 0.0743
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.005 0.0118
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0161 0.0208
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.0498 0.2034
Brugia malayi SWIRM domain containing protein 0.0064 0.0498 0.0694
Loa Loa (eye worm) serotonin transporter b 0.0101 0.0919 0.1433
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0068 0.0544 0.2285
Toxoplasma gondii histone lysine-specific demethylase 0.0064 0.0498 0.9067
Onchocerca volvulus 0.0101 0.0919 0.1219
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0068 0.0544 0.0849
Loa Loa (eye worm) hypothetical protein 0.0024 0.0056 0.0087
Loa Loa (eye worm) aminopeptidase N 0.0192 0.1957 0.3051
Trypanosoma cruzi UDP-galactopyranose mutase 0.0064 0.0498 0.2034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Loa Loa (eye worm) hypothetical protein 0.0101 0.0919 0.1433
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0068 0.0544 0.2285
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0034 0.0167 0.0216
Onchocerca volvulus 0.0064 0.0498 0.0628
Echinococcus granulosus serotonin transporter 0.0101 0.0919 0.1266
Schistosoma mansoni hypothetical protein 0.0097 0.088 0.2064
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0064 0.0498 0.9067
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0068 0.0544 1
Trypanosoma cruzi aminopeptidase, putative 0.0192 0.1957 1
Onchocerca volvulus 0.0653 0.7179 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0064 0.0498 0.0678
Schistosoma mansoni amine oxidase 0.0064 0.0498 0.1168
Echinococcus granulosus lysine specific histone demethylase 1A 0.0064 0.0498 0.0678
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.004 0.0039
Loa Loa (eye worm) hypothetical protein 0.0041 0.0238 0.0372
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0101 0.0919 0.128
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0064 0.0498 0.5
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0125 0.1191 0.2792
Loa Loa (eye worm) hypothetical protein 0.0101 0.0919 0.1433
Onchocerca volvulus 0.0122 0.1155 0.155
Loa Loa (eye worm) solute carrier family 6 member 4 0.0101 0.0919 0.1433
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0359 0.0841
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Schistosoma mansoni alpha glucosidase 0.0031 0.0126 0.0295
Trichomonas vaginalis set domain proteins, putative 0.019 0.1936 0.9889
Mycobacterium ulcerans aminopeptidase N PepN 0.0192 0.1957 0.1535
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0167 0.1674 0.2611
Treponema pallidum sodium- and chloride- dependent transporter 0.0101 0.0919 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0902 1 1
Schistosoma mansoni bromodomain containing protein 0.0036 0.019 0.0445
Loa Loa (eye worm) hypothetical protein 0.0125 0.1191 0.1857
Brugia malayi Peptidase family M1 containing protein 0.0192 0.1957 0.2726
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0192 0.1957 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Chlamydia trachomatis protoporphyrinogen oxidase 0.0064 0.0498 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0101 0.0919 0.2155
Trypanosoma brucei Aminopeptidase M1, putative 0.0192 0.1957 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Loa Loa (eye worm) hypothetical protein 0.0068 0.0544 0.0849
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0161 0.0378
Loa Loa (eye worm) hypothetical protein 0.0064 0.0498 0.0777
Echinococcus multilocularis lysosomal alpha glucosidase 0.0138 0.1344 0.1859
Echinococcus multilocularis geminin 0.0097 0.088 0.1211
Echinococcus multilocularis microtubule associated protein 2 0.0396 0.4266 0.5935
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0064 0.0498 0.1168
Brugia malayi Glycosyl hydrolases family 31 protein 0.0031 0.0126 0.0175
Brugia malayi hypothetical protein 0.0192 0.1957 0.2726
Entamoeba histolytica aminopeptidase, putative 0.0192 0.1957 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0034 0.0167 0.0216
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0161 0.0208
Brugia malayi Glycosyl hydrolases family 31 protein 0.0138 0.1344 0.1872
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0068 0.0544 0.2285
Brugia malayi amine oxidase, flavin-containing family protein 0.0064 0.0498 0.0694
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0064 0.0498 0.9067
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0029 0.0103 0.0143
Echinococcus multilocularis neutral alpha glucosidase AB 0.0031 0.0126 0.0159
Schistosoma mansoni alpha-glucosidase 0.0119 0.1126 0.264
Brugia malayi Peptidase family M1 containing protein 0.0653 0.7179 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0839 0.928 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0529 0.5766 0.8992
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0064 0.0498 0.9067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0359 0.0841
Toxoplasma gondii aminopeptidase n, putative 0.0068 0.0544 1
Loa Loa (eye worm) hypothetical protein 0.0461 0.5 0.7797
Echinococcus multilocularis protoporphyrinogen oxidase 0.0064 0.0498 0.0678
Schistosoma mansoni amine oxidase 0.0064 0.0498 0.1168
Echinococcus multilocularis neuropeptide s receptor 0.0265 0.2785 0.387
Echinococcus granulosus neutral alpha glucosidase AB 0.0031 0.0126 0.0159
Loa Loa (eye worm) hypothetical protein 0.0068 0.0544 0.0849
Onchocerca volvulus 0.019 0.1936 0.2646
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Echinococcus granulosus aminopeptidase N 0.0653 0.7179 1
Schistosoma mansoni alpha-glucosidase 0.0119 0.1126 0.264
Toxoplasma gondii aminopeptidase N, putative 0.0068 0.0544 1
Onchocerca volvulus 0.0068 0.0544 0.0693
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0192 0.1957 0.2714
Brugia malayi Calcitonin receptor-like protein seb-1 0.0029 0.0103 0.0143
Loa Loa (eye worm) hypothetical protein 0.0122 0.1155 0.1801
Loa Loa (eye worm) hypothetical protein 0.0034 0.0161 0.0251
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0192 0.1957 0.2714
Onchocerca volvulus 0.0192 0.1957 0.2674
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0068 0.0544 0.2285
Trypanosoma brucei Aminopeptidase M1, putative 0.0192 0.1957 1
Echinococcus multilocularis aminopeptidase N 0.0653 0.7179 1

Activities

No activities found for this compound.

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

1 literature reference was collected for this gene.

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