Detailed information for compound 533741

Basic information

Technical information
  • TDR Targets ID: 533741
  • Name: 11-[4-(dimethylamino)-3-hydroxy-6-methyl-tetr ahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydrox y-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahy dropyran-2-yl)oxy-2,4,8,10,12,14-hexamethyl-6 -oxacyclotetradecane-1,7-dione
  • MW: 733.927 | Formula: C37H67NO13
  • H donors: 5 H acceptors: 7 LogP: 1.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O
  • InChi: 1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
  • InChiKey: ULGZDMOVFRHVEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 11-[[4-(dimethylamino)-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5-ethyl-3,4,12-trihydroxy-9-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl)oxy]-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione
  • 11-[4-(dimethylamino)-3-hydroxy-6-methyl-oxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione
  • 11-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-quinone
  • 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione
  • Erythromycin
  • berythromycin
  • Erythromycin Ethylsuccinate
  • 6-(4-dimethylamino-3-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
  • 6-(4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
  • 6-[(4-dimethylamino-3-hydroxy-6-methyl-2-tetrahydropyranyl)oxy]-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
  • 6-(4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-quinone
  • 6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
  • Erythromid
  • Erythromycin sodium lauryl sulfate
  • Erythromycin, compd. with monododecyl sulfate, sodium salt
  • Ilocaps
  • Kesso-Mycin
  • NSC55929
  • Oxacyclotetradecane-2,10-dione, 4-[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, [2R-(2R*,3S*,4S*,5R*,6R*,8R*,10R*,11R*,12S*,13S*)]-
  • Pantomicina
  • Pentadecanoic acid, 3-[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-6,11,12,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-5-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, .mu.-lactone, [2R-(2R*,3S*,4S*,5R*,6R*,8R*,10R*,11R*,12S*,13S*)]-
  • Propiocine
  • Sulfuric acid, monododecyl ester, sodium salt, compd. with erythromycin
  • Taimoxin-F
  • WLN: T-14-VO GVTJ C2 DQ D1 EQ F1 H1 JQ J1 L1 N1 KO-BT6OTJ CQ DN1 & 1 F1 & MO-FT6OTJ B1 CQ DO1 D1
  • STK249736
  • Abboticin
  • Dotycin
  • EM
  • Erycin
  • Erycinum
  • Eryderm

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC Get druggable targets OG5_237682 All targets in OG5_237682
Mycobacterium ulcerans cysteinyl-tRNA synthetase Get druggable targets OG5_237682 All targets in OG5_237682
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 412 aa 353 aa 32.3 %
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 414 aa 378 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.14 Inhibition of human ERG ChEMBL. 21185626

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 257260  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335
response to drug (GO:0042493) increased sensitivity toward (PATO:0001549) inferred from loss-of-function mutant phenotype (ECO:0000016) Mycobacterium tuberculosis 6539  
Annotator: crowther@u.washington.edu Comment: 2007-12-26 References: 12384335

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

224 literature references were collected for this gene.

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