Detailed information for compound 557015

Basic information

Technical information
  • TDR Targets ID: 557015
  • Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-di methylhexyl]-7-hydroperoxy-10,13-dimethyl-2,3 ,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyc lopenta[a]phenanthren-3-ol
  • MW: 418.652 | Formula: C27H46O3
  • H donors: 2 H acceptors: 2 LogP: 7.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C
  • InChi: 1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
  • InChiKey: KJIGLXGIVLBXCF-RVOWOUOISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
  • cholesterol 7-hydroperoxide
  • 2846-29-9
  • 3-beta-Hydroxycholest-5-ene-7-alpha-hydroperoxide
  • 3beta-Hydroxycholest-5-ene-7alpha-hydroperoxide
  • CCRIS 2346
  • Cholest-5-en-3-ol, 7-hydroperoxy-, (3-beta,7-alpha)-
  • Cholesterol 7-alpha-hydroperoxide

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
Schistosoma mansoni importin beta-1 0.0032 0.016 0.0099
Loa Loa (eye worm) hypothetical protein 0.0129 0.1254 0.1274
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0183 1
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Leishmania major hypothetical protein, conserved 0.0028 0.0111 0.0401
Loa Loa (eye worm) runx1 0.0062 0.0497 0.0492
Echinococcus granulosus importin subunit beta 1 0.0032 0.016 0.0099
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0183 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0143 0.1411 1
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Echinococcus granulosus geminin 0.0796 0.8801 0.9061
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0111 0.3923
Echinococcus granulosus Niemann Pick C1 protein 0.011 0.1036 0.1008
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0343 0.367 0.3769
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0092 0.0234
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.0628 0.0647
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0126 0.1225 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Echinococcus granulosus microtubule associated protein 2 0.0768 0.848 0.8728
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1225 0.1243
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Onchocerca volvulus Huntingtin homolog 0.0129 0.1254 0.1205
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0183 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.0065 0.2713
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0126 0.1225 1
Brugia malayi MH2 domain containing protein 0.0108 0.1015 0.1046
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0173 0.0113
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1225 0.1203
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0173 0.916
Brugia malayi hypothetical protein 0.0493 0.537 0.5533
Brugia malayi Importin beta-1 subunit 0.0032 0.016 0.0165
Brugia malayi Pre-SET motif family protein 0.0033 0.0173 0.0178
Loa Loa (eye worm) hypothetical protein 0.0129 0.1254 0.1274
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0081 0.0717 0.0657
Mycobacterium ulcerans hypothetical protein 0.0026 0.0096 0.0626
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.2416 0.2473
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Echinococcus multilocularis protein dispatched 1 0.0054 0.0404 0.0342
Schistosoma mansoni patched 1 0.0047 0.0329 0.0274
Schistosoma mansoni microtubule-associated protein tau 0.0768 0.848 0.8728
Echinococcus granulosus Niemann Pick C1 protein 0.0157 0.1568 0.1559
Schistosoma mansoni lozenge 0.0062 0.0497 0.0448
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0173 0.0113
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.0628 0.0567
Entamoeba histolytica hypothetical protein 0.0026 0.0092 0.0202
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0183 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.016 0.8081
Loa Loa (eye worm) galectin 0.0877 0.9706 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0111 0.0401
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0096 0.0626
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.011 0.1036 0.7218
Echinococcus granulosus 6 phosphofructokinase 0.0126 0.1225 0.1203
Echinococcus granulosus snurportin 1 0.0343 0.367 0.374
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Brugia malayi 6-phosphofructokinase 0.0126 0.1225 0.1262
Brugia malayi CHE-14 protein 0.0047 0.0329 0.0339
Echinococcus multilocularis 6 phosphofructokinase 0.0126 0.1225 0.1168
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0111 0.1055 0.1028
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Echinococcus multilocularis protein patched 0.0047 0.0329 0.0266
Schistosoma mansoni hypothetical protein 0.0081 0.0717 0.0677
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.2713
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Echinococcus multilocularis importin subunit beta 1 0.0032 0.016 0.0096
Brugia malayi 6-phosphofructokinase 0.0126 0.1225 0.1262
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0329 0.0975
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Onchocerca volvulus Huntingtin homolog 0.0129 0.1254 0.1205
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0341 0.0287
Loa Loa (eye worm) hypothetical protein 0.0032 0.016 0.0144
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0158
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0183 0.0437
Mycobacterium ulcerans 6-phosphofructokinase 0.0126 0.1225 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0047 0.0329 0.0319
Brugia malayi RNA, U transporter 1 0.0091 0.0829 0.0854
Echinococcus multilocularis snurportin 1 0.0343 0.367 0.3629
Onchocerca volvulus 0.0033 0.0173 0.008
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Brugia malayi Pre-SET motif family protein 0.0232 0.2416 0.2489
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Brugia malayi galectin 0.0877 0.9706 1
Brugia malayi galectin 0.0877 0.9706 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0096 0.0626
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0096 0.0626
Echinococcus granulosus sterol regulatory element binding protein 0.0047 0.0329 0.0274
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.0628 0.0627
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0111 0.0401
Echinococcus multilocularis microtubule associated protein 2 0.0768 0.848 0.847
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.1225 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0341 0.0331
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0096 0.027
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0096 0.0232
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0341 0.0279
Onchocerca volvulus 0.0493 0.537 0.5488
Leishmania major importin beta-1 subunit, putative 0.0026 0.0092 0.0234
Trichomonas vaginalis set domain proteins, putative 0.0264 0.2778 1
Brugia malayi hypothetical protein 0.0028 0.0111 0.0114
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Loa Loa (eye worm) hypothetical protein 0.0493 0.537 0.5524
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0096 0.0626
Echinococcus multilocularis sterol regulatory element binding protein 0.0047 0.0329 0.0266
Echinococcus multilocularis Protein lozenge 0.0062 0.0497 0.0435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0341 0.0287
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0092 0.01
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0096 0.0099
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.016 0.0826
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Echinococcus multilocularis Niemann Pick C1 protein 0.0157 0.1568 0.1513
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0092 0.01
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Schistosoma mansoni galectin 0.0877 0.9706 1
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0173 0.0109
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0096 0.072
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0341 0.0287
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Brugia malayi phosphofructokinase 0.0126 0.1225 0.1262
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Loa Loa (eye worm) hypothetical protein 0.0143 0.1411 0.1435
Plasmodium vivax SET domain protein, putative 0.0033 0.0173 0.9388
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.0628 0.4858
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0111 0.5572
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0183 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Brugia malayi hypothetical protein 0.0129 0.1254 0.1292
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0096 0.072
Echinococcus multilocularis Niemann Pick C1 protein 0.011 0.1036 0.0978
Echinococcus granulosus expressed conserved protein 0.0103 0.0961 0.093
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.0046
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0173 0.0109
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Schistosoma mansoni hypothetical protein 0.0796 0.8801 0.9061
Loa Loa (eye worm) 6-phosphofructokinase 0.0126 0.1225 0.1243
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) galectin 0.0877 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0096 0.0078
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0183 0.0881
Brugia malayi Galactoside-binding lectin family protein 0.0877 0.9706 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0108 0.1015 0.1027
Onchocerca volvulus Galectin homolog 0.0877 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0111 0.0094
Schistosoma mansoni hypothetical protein 0.0796 0.8801 0.9061
Trichomonas vaginalis phosphofructokinase, putative 0.0126 0.1225 0.4275
Loa Loa (eye worm) hypothetical protein 0.011 0.1036 0.1049
Loa Loa (eye worm) hypothetical protein 0.0058 0.0449 0.0442
Onchocerca volvulus Galectin homolog 0.0877 0.9706 1
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Schistosoma mansoni 6-phosphofructokinase 0.0126 0.1225 0.1203
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0278 0.0222
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0159 0.0098
Loa Loa (eye worm) hypothetical protein 0.0493 0.537 0.5524
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0126 0.1225 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0143 0.1411 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0096 0.0232
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.016 0.0826
Echinococcus multilocularis expressed conserved protein 0.0103 0.0961 0.0902
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0183 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0126 0.1225 1
Brugia malayi hypothetical protein 0.0081 0.0717 0.0739
Plasmodium vivax importin-beta 2, putative 0.0032 0.016 0.8601
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0111 0.0401
Schistosoma mansoni hypothetical protein 0.0343 0.367 0.374
Brugia malayi Niemann-Pick C1 protein precursor 0.011 0.1036 0.1068
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0034 0.0183 1
Loa Loa (eye worm) transcription factor SMAD2 0.0108 0.1015 0.1027
Entamoeba histolytica hypothetical protein 0.0081 0.0717 0.4849
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0183 0.0437
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0341 0.0352
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0096 0.0626
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.002 0.01
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0183 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0183 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0081 0.0717 0.0677
Echinococcus multilocularis geminin 0.0796 0.8801 0.8793
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0341 0.0279
Plasmodium falciparum importin beta, putative 0.0032 0.016 0.8601
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0092 0.01
Leishmania major ATP-dependent phosphofructokinase 0.0126 0.1225 1
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Entamoeba histolytica phosphofructokinase, putative 0.0126 0.1225 0.8617
Schistosoma mansoni hypothetical protein 0.0045 0.031 0.0255
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0065 0.0067
Echinococcus granulosus Protein patched homolog 1 0.0047 0.0329 0.0274
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0173 0.0113
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.0628 0.0584
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.0628 0.0584
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0877 0.9706 1
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0183 1
Loa Loa (eye worm) phosphofructokinase 0.0126 0.1225 0.1243
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.0628 0.4858
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0278 0.0215
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0096 0.0232
Onchocerca volvulus 0.0264 0.2778 0.2791
Schistosoma mansoni transcription factor LCR-F1 0.0081 0.0717 0.0677
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0877 0.9706 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0073 0.0628 0.4186
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0877 0.9706 0.9704
Loa Loa (eye worm) hypothetical protein 0.0877 0.9706 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0329 0.0319

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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