Detailed information for compound 567135

Basic information

Technical information
  • TDR Targets ID: 567135
  • Name: (3beta,5beta)-3-((2,6-Dideoxy-3,4-di-O-nitro- beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihyd roxycard-20(22)-enolide
  • MW: 626.649 | Formula: C29H42N2O13
  • H donors: 3 H acceptors: 8 LogP: 3.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC1CC(O[N+](=O)[O-])C(C(O1)C)O[N+](=O)[O-]
  • InChi: 1S/C29H42N2O13/c1-16-25(44-31(38)39)22(43-30(36)37)12-24(41-16)42-18-3-8-27(15-32)20-4-7-26(2)19(17-11-23(33)40-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,32,34-35H,3-10,12-15H2,1-2H3
  • InChiKey: RSPBHHJEWPUVAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 51943-33-0
  • helveticosol 3',4'-dinitrate
  • nitric acid [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxy-4-tetrahydropyranyl] ester
  • nitric acid [6-[[5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-10-methylol-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxy-tetrahydropyran-4-yl] ester
  • [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxy-tetrahydropyran-4-yl] nitrate
  • [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxy-oxan-4-yl] nitrate
  • [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxyoxan-4-yl] nitrate

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) carboxylesterase 0.0036 0.0794 0.059
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0.0794 0.1369
Brugia malayi Pre-SET motif family protein 0.0029 0.0458 0.0498
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0458 0.0498
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0853 0.0853
Brugia malayi Carboxylesterase family protein 0.0036 0.0794 0.0862
Onchocerca volvulus 0.0036 0.0794 0.0351
Trypanosoma cruzi trypanothione reductase, putative 0.0056 0.173 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0853 0.0656
Loa Loa (eye worm) hypothetical protein 0.0029 0.0458 0.0215
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.5123 0.8837
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0853 0.0853
Mycobacterium ulcerans carboxylesterase, LipT 0.0036 0.0794 0.1515
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.5797 1
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0266 0.1536
Onchocerca volvulus 0.0036 0.0794 0.0351
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0853 0.4928
Brugia malayi glutathione reductase 0.0056 0.173 0.1879
Toxoplasma gondii thioredoxin reductase 0.0056 0.173 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0853 0.0853
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0853 0.0853
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.1128 0.6519
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0127 0.5123 0.8207
Brugia malayi Cytochrome P450 family protein 0.0036 0.0799 0.0867
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.5123 0.8837
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.1128 0.6519
Echinococcus granulosus acetylcholinesterase 0.0213 0.921 1
Brugia malayi Carboxylesterase family protein 0.0213 0.921 1
Onchocerca volvulus 0.0097 0.3697 0.3394
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0853 0.4928
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Echinococcus multilocularis acetylcholinesterase 0.0213 0.921 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0266 0.1536
Schistosoma mansoni alpha-glucosidase 0.0144 0.5949 0.646
Echinococcus granulosus thioredoxin glutathione reductase 0.0056 0.173 0.1879
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0458 0.0498
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.6038 0.6556
Loa Loa (eye worm) hypothetical protein 0.0152 0.6334 0.6785
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0 0.5
Plasmodium falciparum glutathione reductase 0.0056 0.173 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0036 0.0794 0.0862
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0062 0.2037 0.3514
Onchocerca volvulus 0.0152 0.6334 0.6158
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0853 0.0853
Schistosoma mansoni acetylcholinesterase 0.0036 0.0794 0.0862
Mycobacterium tuberculosis Carboxylesterase LipT 0.0036 0.0794 0.1369
Echinococcus granulosus carboxylesterase 5A 0.0213 0.921 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0458 0.0498
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0127 0.5123 0.8837
Loa Loa (eye worm) glutathione reductase 0.0056 0.173 0.1637
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0958 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0853 0.0853
Echinococcus multilocularis carboxylesterase 5A 0.0213 0.921 1
Brugia malayi Thioredoxin reductase 0.0056 0.173 0.1879
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0168 0.706 0.7597
Brugia malayi Carboxylesterase family protein 0.0213 0.921 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0056 0.173 0.1879
Loa Loa (eye worm) hypothetical protein 0.0213 0.921 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0056 0.173 0.2985
Trypanosoma brucei glucosidase, putative 0.0037 0.0853 0.4187
Brugia malayi Cytochrome P450 family protein 0.0025 0.0266 0.0289
Mycobacterium ulcerans lipoprotein LpqF 0.0062 0.2037 0.3889
Leishmania major cytochrome p450-like protein 0.0025 0.0266 0.1536
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.1128 0.1128
Plasmodium vivax SET domain protein, putative 0.0029 0.0458 0.2648
Brugia malayi Pre-SET motif family protein 0.0202 0.8675 0.9419
Brugia malayi Carboxylesterase family protein 0.0036 0.0794 0.0862
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0458 0.0498
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.706 0.7666
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0853 0.4928
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0853 0.0853
Schistosoma mansoni neuroligin 3 (S09 family) 0.0036 0.0794 0.0862
Echinococcus multilocularis neuroligin 0.0036 0.0794 0.0862
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.5843 0.6344
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.5123 0.8837
Echinococcus granulosus lysosomal alpha glucosidase 0.0168 0.706 0.7666
Trypanosoma brucei beta lactamase 0.0062 0.2037 1
Onchocerca volvulus 0.0036 0.0794 0.0351
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0794 0.0862
Echinococcus granulosus para nitrobenzyl esterase 0.0036 0.0794 0.0862
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0458 0.0498
Echinococcus multilocularis para nitrobenzyl esterase 0.0036 0.0794 0.0862
Trichomonas vaginalis spcc417.12 protein, putative 0.0036 0.0794 0.0794
Echinococcus granulosus BC026374 protein S09 family 0.0036 0.0794 0.0862
Trichomonas vaginalis set domain proteins, putative 0.0229 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0168 0.706 0.7666
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0129 0.5237 0.9035
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0958 0.5534
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0853 0.0926
Brugia malayi Carboxylesterase family protein 0.0036 0.0794 0.0862
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.6038 0.6556
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0799 0.0596
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.5797 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0036 0.0794 0.0862
Brugia malayi Carboxylesterase family protein 0.0036 0.0794 0.0862
Brugia malayi Cytochrome P450 family protein 0.0025 0.0266 0.0289
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0458 0.0498
Schistosoma mansoni gliotactin 0.0036 0.0794 0.0862
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0458 0.0498
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1128 0.1225
Plasmodium vivax glutathione reductase, putative 0.0056 0.173 1
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0958 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0129 0.5237 1
Loa Loa (eye worm) carboxylesterase 0.0213 0.921 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.706 0.7666
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0794 0.0862
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.5123 0.8837
Echinococcus granulosus acetylcholinesterase 0.0213 0.921 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.5797 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0036 0.0794 0.0862
Schistosoma mansoni alpha glucosidase 0.0037 0.0853 0.0926
Trypanosoma brucei trypanothione reductase 0.0056 0.173 0.8496
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0036 0.0794 0.0794
Plasmodium vivax thioredoxin reductase, putative 0.0056 0.173 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0853 0.0926
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0853 0.0926
Schistosoma mansoni alpha-glucosidase 0.0144 0.5949 0.646
Echinococcus granulosus neuroligin 0.0036 0.0794 0.0862
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0036 0.0794 0.0862
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0794 0.0862
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0408 0.0443
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.5123 0.8837
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8675 0.9402
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Onchocerca volvulus 0.0036 0.0794 0.0351
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.173 0.1637
Treponema pallidum NADH oxidase 0.0019 0 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.1128 0.1128
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.1128 0.6519
Loa Loa (eye worm) acetylcholinesterase 1 0.0213 0.921 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0794 0.059
Brugia malayi hypothetical protein 0.0152 0.6334 0.6878
Loa Loa (eye worm) acetyltransferase 0.0146 0.6038 0.6454
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0.0794 0.1369
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0853 0.0853
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.6038 0.6556
Loa Loa (eye worm) hypothetical protein 0.0213 0.921 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0213 0.921 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0025 0.0266 0.0507
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0853 0.0853
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0853 0.4928
Echinococcus multilocularis acetylcholinesterase 0.0213 0.921 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0458 0.2648
Plasmodium falciparum thioredoxin reductase 0.0056 0.173 1
Leishmania major trypanothione reductase 0.0056 0.173 1
Brugia malayi hypothetical protein 0.0036 0.0794 0.0862
Loa Loa (eye worm) carboxylesterase 0.0036 0.0794 0.059
Onchocerca volvulus 0.0036 0.0794 0.0351
Trypanosoma brucei cytochrome P450, putative 0.0025 0.0266 0.1305
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.5797 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.
 
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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