Detailed information for compound 546962

Basic information

Technical information
  • TDR Targets ID: 546962
  • Name: [5-[[(E)-18-[6-[2-(9-aminodecyl)thiazol-4-yl] -3-methyl-tetrahydropyran-2-yl]-5,7,9,13,15,1 7-hexahydroxy-2,4-dimethyl-octadec-2-enoyl]am ino]-12,16,18,26,30,32-hexahydroxy-24-methoxy -4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicy clo[34.2.1]nonatriaconta-1(38),22,36(39)-trie n-6-yl] hydrogen sulfate
  • MW: 1562.1 | Formula: C79H140N4O22S2
  • H donors: 15 H acceptors: 19 LogP: 6.99 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: COC1C=CC(C)CCC(O)CC(O)CCCC(O)CCCCC(C)C(C(C(OC(=O)c2nc(CCCC(CC(CCCC(C1)O)O)O)oc2)C)NC(=O)C(=CC(C(CC(CC(CCCC(CC(CC(CC1OC(CCC1C)c1csc(n1)CCCCCCCCC(N)C)O)O)O)O)O)O)C)C)OS(=O)(=O)O
  • InChi: 1S/C79H140N4O22S2/c1-50-33-36-64(91)41-59(86)25-17-24-57(84)23-16-15-21-52(3)77(105-107(98,99)100)76(56(7)103-79(97)69-48-102-74(81-69)31-20-30-60(87)40-58(85)26-19-29-63(90)45-68(101-8)37-34-50)83-78(96)54(5)39-53(4)71(95)46-66(93)43-62(89)28-18-27-61(88)42-65(92)44-67(94)47-73-51(2)35-38-72(104-73)70-49-106-75(82-70)32-14-12-10-9-11-13-22-55(6)80/h34,37,39,48-53,55-68,71-73,76-77,84-95H,9-33,35-36,38,40-47,80H2,1-8H3,(H,83,96)(H,98,99,100)/b37-34?,54-39+
  • InChiKey: MMSGOWXOEFXAOS-XLYKXRMBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • sulfuric acid [5-[[(E)-18-[6-[2-(9-aminodecyl)-4-thiazolyl]-3-methyl-2-tetrahydropyranyl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyl-1-oxooctadec-2-enyl]amino]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl] ester
  • [5-[[(E)-18-[6-[2-(9-azanyldecyl)-1,3-thiazol-4-yl]-3-methyl-oxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyl-octadec-2-enoyl]amino]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl] hydrogen sulfate
  • sulfuric acid [5-[[(E)-18-[6-[2-(9-aminodecyl)thiazol-4-yl]-3-methyl-tetrahydropyran-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyl-octadec-2-enoyl]amino]-12,16,18,26,30,32-hexahydroxy-2-keto-24-methoxy-4,7,21-trimethyl-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl] ester
  • [5-[[(E)-18-[6-[2-(9-aminodecyl)-1,3-thiazol-4-yl]-3-methyloxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enoyl]amino]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl] hydrogen sulfate
  • theonezolide A

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 thioredoxin glutathione reductase 0.0047 0.2299 0.359
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0103 0.6404 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0103 0.6404 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2184 0.2184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2184 0.3411
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.7701 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2184 0.3411
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.2299 0.359
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.2299 0.0272
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0 0.5
Brugia malayi glutathione reductase 0.0047 0.2299 0.359
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.2299 0.359
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.7701 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2184 0.3411
Leishmania major hypothetical protein, conserved 0.0103 0.6404 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.2299 0.359
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0103 0.6404 1
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0103 0.6404 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2184 0.2184
Mycobacterium tuberculosis Probable reductase 0.0108 0.6806 0.8837
Toxoplasma gondii thioredoxin reductase 0.0047 0.2299 0.359
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2184 0.3411
Trypanosoma brucei trypanothione reductase 0.0047 0.2299 0.359
Loa Loa (eye worm) hepatopoietin HPO2 0.0103 0.6404 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0 0.5
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0103 0.6404 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.6806 0.8837
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0103 0.6404 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.7701 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.6806 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.6806 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.7701 1
Treponema pallidum NADH oxidase 0.0016 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.2299 0.2985
Toxoplasma gondii Erv1 / Alr family protein 0.0103 0.6404 1
Brugia malayi Thioredoxin reductase 0.0047 0.2299 0.359
Trichomonas vaginalis glutathione reductase, putative 0.0016 0 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0103 0.6404 1
Leishmania major trypanothione reductase 0.0047 0.2299 0.359
Loa Loa (eye worm) glutathione reductase 0.0047 0.2299 0.0272
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.6806 0.8837
Trichomonas vaginalis mercuric reductase, putative 0.0016 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.2299 0.359
Brugia malayi Augmenter of liver regeneration 0.0103 0.6404 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0103 0.6404 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.2299 0.359
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.6806 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2184 0.2184
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0 0.5
Plasmodium falciparum glutathione reductase 0.0047 0.2299 0.359
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2184 0.3411
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0103 0.6404 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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