Detailed information for compound 1812109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 862.056 | Formula: C49H67NO12
  • H donors: 1 H acceptors: 3 LogP: 7.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC([C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)OC(=O)c3ccccc3)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)/C(=N\OC)/[C@H]4OC3)O)C
  • InChi: 1S/C49H67NO12/c1-10-28(2)43-31(5)21-22-48(62-43)26-37-24-36(61-48)20-19-30(4)42(59-40-25-39(54-8)44(33(7)57-40)60-46(51)34-16-12-11-13-17-34)29(3)15-14-18-35-27-56-45-41(50-55-9)32(6)23-38(47(52)58-37)49(35,45)53/h11-19,23,28-29,31,33,36-40,42-45,53H,10,20-22,24-27H2,1-9H3/b15-14+,30-19+,35-18+,50-41+/t28?,29-,31-,33-,36+,37-,38-,39-,40-,42-,43+,44-,45+,48+,49+/m0/s1
  • InChiKey: SLUGCMKRQYCJBK-SZBIJTORSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.013 0.0666 0.4248
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0369 0.5151
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0113 0.0563 0.8444
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0113 0.0563 0.0959
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0304 0.1728 0.1999
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0447 0.2599 0.4418
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0119 0.1781
Onchocerca volvulus 0.0231 0.1281 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0014 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0023 0.0014 0.0206
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.013 0.0666 0.4248
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0059 0.0892
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0769 0.456 0.5304
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0304 0.1728 0.2945
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0769 0.456 0.7769
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0014 0.0023
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0369 0.2188
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0119 0.0122
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.013 0.0666 0.4088
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0119 0.1781
Treponema pallidum penicillin-binding protein (pbp-3) 0.1429 0.8586 0.8584
Echinococcus granulosus dna polymerase kappa 0.004 0.0119 0.1178
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.161 1
Treponema pallidum fructose-bisphosphate aldolase 0.0285 0.161 0.1599
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Trichomonas vaginalis conserved hypothetical protein 0.0769 0.456 1
Trichomonas vaginalis glutaminase, putative 0.0266 0.1498 0.3105
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0113 0.0563 0.3531
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.0575 0.8531
Treponema pallidum penicillin-binding protein (pbp-1) 0.1661 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.0723 0.1211
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0239 0.1332 0.2271
Loa Loa (eye worm) glutaminase 0.0266 0.1498 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0751 0.4452 0.4444
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0052 0.0105
Brugia malayi polk-prov protein 0.003 0.0059 0.0051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Treponema pallidum penicillin-binding protein (pbp-2) 0.0769 0.456 0.4553
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0113 0.0563 0.8312
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.013 0.0666 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0052 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Schistosoma mansoni lipoxygenase 0.008 0.0364 0.216
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0119 0.0122
Schistosoma mansoni glutaminase 0.0266 0.1498 1
Brugia malayi glutaminase DH11.1 0.0266 0.1498 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.0666 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0113 0.0563 0.3531
Echinococcus granulosus transcription factor Dp 1 0.0075 0.0333 0.463
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0113 0.0563 0.064
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.053 0.3104 0.5291
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0369 0.5202
Loa Loa (eye worm) hypothetical protein 0.003 0.0059 0.0051
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.013 0.0666 1
Echinococcus multilocularis transcription factor Dp 1 0.0075 0.0333 0.4573
Echinococcus multilocularis dna polymerase kappa 0.004 0.0119 0.1084
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.0723 0.0827
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0447 0.2599 0.4431
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0983 0.5866 0.6827
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0113 0.0563 0.064
Loa Loa (eye worm) hypothetical protein 0.0081 0.0369 0.2188
Brugia malayi Pre-SET motif family protein 0.0203 0.1111 0.7321
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 0.161 1
Mycobacterium ulcerans glutaminase 0.0266 0.1498 0.1731
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.013 0.0666 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.0723 0.1232
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.008 0.1194
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.053 0.3104 0.528
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0983 0.5866 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.0666 1
Onchocerca volvulus 0.0081 0.0369 0.2574
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.161 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1429 0.8586 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0059 0.0892
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.1111 0.7321
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0052 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Trypanosoma brucei hypothetical protein, conserved 0.0023 0.0014 0.0206
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0304 0.1728 0.2929
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.0575 0.8515
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1661 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.161 0.3358
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.0666 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0983 0.5866 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Loa Loa (eye worm) glutaminase 2 0.0266 0.1498 1
Trypanosoma brucei unspecified product 0.0034 0.008 0.1194
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0369 0.2188
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0113 0.0563 0.833
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.053 0.3104 0.3604
Trichomonas vaginalis set domain proteins, putative 0.0231 0.1281 0.2617
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.013 0.0666 0.4248
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0119 0.1781
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0105 0.0516 0.3211
Schistosoma mansoni lipoxygenase 0.0115 0.0575 0.3617

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

No literature references available for this target.

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