Detailed information for compound 260392

Basic information

Technical information
  • TDR Targets ID: 260392
  • Name: 7-tert-butyl-2-methyl-2-[(3E,7E)-4,8,12-trime thyltrideca-3,7,11-trienyl]-3,4-dihydrochrome n-6-ol
  • MW: 438.685 | Formula: C30H46O2
  • H donors: 1 H acceptors: 1 LogP: 9.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\CCC1(C)CCc2c(O1)cc(c(c2)O)C(C)(C)C)/CC/C=C(/CCC=C(C)C)\C
  • InChi: 1S/C30H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-18-30(8)19-17-25-20-27(31)26(29(5,6)7)21-28(25)32-30/h12,14,16,20-21,31H,9-11,13,15,17-19H2,1-8H3/b23-14+,24-16+
  • InChiKey: LHBQGWGYEWJHRW-XYVQYNESSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-tert-butyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
  • 7-tert-butyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydro-2H-1-benzopyran-6-ol
  • 7-tert-butyl-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-6-chromanol

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 ATP binding cassette subfamily B MDR:TAP 0.0021 0.048 0.1492
Loa Loa (eye worm) multidrug resistance protein 3 0.0021 0.048 0.048
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.1058 0.1058
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0013 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0021 0.048 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0046 0.2084 1
Brugia malayi TAR-binding protein 0.0064 0.3218 1
Brugia malayi RNA binding protein 0.0064 0.3218 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.048 0.1492
Loa Loa (eye worm) hypothetical protein 0.0046 0.2084 0.2084
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.048 0.1492
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Trypanosoma cruzi hypothetical protein 0.0033 0.1236 0.5928
Toxoplasma gondii hypothetical protein 0.017 1 1
Echinococcus multilocularis multidrug resistance protein 1 0.0021 0.048 0.1492
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0046 0.2084 0.6478
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.048 1
Loa Loa (eye worm) hypothetical protein 0.017 1 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0021 0.048 1
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.048 0.1492
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.048 0.1492
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Schistosoma mansoni multidrug resistance protein 0.0046 0.2084 0.6478
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.048 0.1492
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0021 0.048 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0033 0.1265 0.1265
Loa Loa (eye worm) hypothetical protein 0.017 1 1
Leishmania major p-glycoprotein 0.0021 0.048 0.2304
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0013 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0046 0.2084 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.048 0.1492
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Trichomonas vaginalis ABC transporter, putative 0.0021 0.048 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0046 0.2084 0.2084
Giardia lamblia MRP-like ABC transporter 0.0046 0.2084 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0046 0.2084 1
Leishmania major p-glycoprotein e 0.0046 0.2084 1
Echinococcus multilocularis ATP binding cassette sub family B 0.002 0.0451 0.14
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3218 1
Echinococcus granulosus multidrug resistance protein 1 0.0021 0.048 0.1492
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0013 0 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0021 0.048 0.2304
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0046 0.2084 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0882 0.0882
Loa Loa (eye worm) hypothetical protein 0.0027 0.0882 0.0882
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.048 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0021 0.048 0.048
Echinococcus granulosus multidrug resistance associated protein 1 0.0046 0.2084 0.6478
Loa Loa (eye worm) RNA binding protein 0.0064 0.3218 0.3218
Echinococcus multilocularis lamin dm0 0.0027 0.0882 0.2742
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3218 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.048 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.002 0.0451 0.14
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0013 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0046 0.2084 0.6478
Echinococcus granulosus multidrug resistance associated protein 4 0.0033 0.1236 0.384
Schistosoma mansoni lamin 0.0027 0.0882 0.2742
Echinococcus granulosus lamin 0.0027 0.0882 0.2742
Trichomonas vaginalis abcb9, putative 0.0021 0.048 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0021 0.048 0.048
Echinococcus granulosus intermediate filament protein 0.0027 0.0882 0.2742
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0882 0.2742
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.048 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0033 0.1236 0.384
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0046 0.2084 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0021 0.048 0.048
Entamoeba histolytica ABC transporter, putative 0.0046 0.2084 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0013 0 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0021 0.048 0.2304
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3218 0.3218
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Leishmania major ABC-thiol transporter 0.0046 0.2084 1
Schistosoma mansoni multidrug resistance protein 0.0046 0.2084 0.6478
Loa Loa (eye worm) hypothetical protein 0.0021 0.048 0.048
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3218 0.3218
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.048 0.048
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0046 0.2084 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0021 0.048 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Trichomonas vaginalis abcb9, putative 0.0021 0.048 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0046 0.2084 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0046 0.2084 1
Trichomonas vaginalis ABC transporter, putative 0.0021 0.048 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3218 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.048 0.1492
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0013 0 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.048 0.1492
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.048 0.1492
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0046 0.2084 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3218 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0046 0.2084 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0046 0.2084 1
Trichomonas vaginalis taga, putative 0.0021 0.048 1
Echinococcus multilocularis lamin 0.0027 0.0882 0.2742
Giardia lamblia Multidrug resistance-associated protein 1 0.0046 0.2084 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.048 0.1492
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0882 0.0882
Entamoeba histolytica multidrug resistance protein, putative 0.0046 0.2084 1
Brugia malayi intermediate filament protein 0.0027 0.0882 0.2742
Brugia malayi multidrug resistance related protein 1 0.0046 0.2084 0.6478
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Schistosoma mansoni smdr2 0.0021 0.048 0.1492
Loa Loa (eye worm) hypothetical protein 0.0046 0.2055 0.2055
Echinococcus multilocularis multidrug resistance protein 1 0.0021 0.048 0.1492
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0021 0.048 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0046 0.2084 1
Entamoeba histolytica P-glycoprotein-5 0.0021 0.048 0.2304
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3218 1
Onchocerca volvulus 0.0027 0.0882 1
Brugia malayi ABC transporter transmembrane region family protein 0.0046 0.2084 0.6478
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0021 0.048 1
Trichomonas vaginalis ABC transporter, putative 0.0021 0.048 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3218 1
Schistosoma mansoni multidrug resistance protein 0.0046 0.2084 0.6478
Brugia malayi multidrug resistance protein 3 0.0021 0.048 0.1492
Entamoeba histolytica P-glycoprotein-2, putative 0.0021 0.048 0.2304
Echinococcus multilocularis multidrug resistance associated protein 1 0.0046 0.2084 0.6478
Loa Loa (eye worm) hypothetical protein 0.0027 0.0851 0.0851
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0013 0 0.5
Trypanosoma brucei multidrug resistance protein E 0.0046 0.2084 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0451 0.0451
Echinococcus granulosus tar DNA binding protein 0.0064 0.3218 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0013 0 0.5
Echinococcus granulosus lamin dm0 0.0027 0.0882 0.2742
Schistosoma mansoni lamin 0.0027 0.0882 0.2742
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.017 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0021 0.048 0.1492
Entamoeba histolytica ATP-binding cassette protein, putative 0.0046 0.2084 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0046 0.2084 0.6478
Schistosoma mansoni intermediate filament proteins 0.0027 0.0882 0.2742
Echinococcus multilocularis musashi 0.0027 0.0882 0.2742
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0046 0.2084 0.2084
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0021 0.048 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.048 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0046 0.2084 1
Entamoeba histolytica P-glycoprotein-2 0.0021 0.048 0.2304
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3218 1
Plasmodium falciparum multidrug resistance protein 1 0.0021 0.048 1
Onchocerca volvulus 0.0027 0.0882 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0079 0.0244
Entamoeba histolytica P-glycoprotein-1 0.0021 0.048 0.2304
Giardia lamblia ABC transporter, putative 0.0046 0.2084 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0021 0.048 0.1492
Trichomonas vaginalis abcb9, putative 0.0021 0.048 1
Trichomonas vaginalis ABC transporter, putative 0.0021 0.048 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.048 0.1492
Trypanosoma brucei p-glycoprotein 0.0046 0.2084 1
Entamoeba histolytica P-glycoprotein-2 0.0021 0.048 0.2304
Leishmania major pentamidine resistance protein 1 0.0046 0.2084 1
Brugia malayi Cytochrome P450 family protein 0.003 0.1058 0.3287
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0021 0.048 0.2304
Loa Loa (eye worm) hypothetical protein 0.0046 0.2084 0.2084
Entamoeba histolytica hypothetical protein 0.0046 0.2084 1
Brugia malayi ABC transporter family protein 0.0021 0.048 0.1492

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 uM LDL oxidation assay as spectrophotometric determination of TBARS ChEMBL. 8120870
Inhibition (binding) % In vitro suppression of HMG-CoA reductase (HMGR) in Hep G2 cells; Not determined ChEMBL. 8120870
Inhibition (binding) 0 % In vitro suppression of HMG-CoA reductase (HMGR) in Hep G2 cells; Not determined ChEMBL. 8120870
Inhibition (functional) = 38 % In vitro inhibition of cholesterol biosynthesis in Hep G2 cells ChEMBL. 8120870
Inhibition (functional) = 38 % In vitro inhibition of cholesterol biosynthesis in Hep G2 cells ChEMBL. 8120870
Potential (functional) 0 Oxidation potential using cyclic voltametry; Not determined ChEMBL. 8120870

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

1 literature reference was collected for this gene.

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