Detailed information for compound 953280

Basic information

Technical information
  • TDR Targets ID: 953280
  • Name: 4-[7-hydroxy-6-(2-methylbut-3-en-2-yl)chroman -2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2 -diol
  • MW: 462.62 | Formula: C30H38O4
  • H donors: 3 H acceptors: 3 LogP: 8.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(c1cc2CCC(Oc2cc1O)c1cc(CC=C(C)C)c(c(c1CC=C(C)C)O)O)(C)C
  • InChi: 1S/C30H38O4/c1-8-30(6,7)24-16-20-12-14-26(34-27(20)17-25(24)31)23-15-21(11-9-18(2)3)28(32)29(33)22(23)13-10-19(4)5/h8-10,15-17,26,31-33H,1,11-14H2,2-7H3
  • InChiKey: QYAYOTREGBICCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[6-(1,1-dimethylprop-2-enyl)-7-hydroxy-chroman-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
  • 4-[6-(1,1-dimethylprop-2-enyl)-7-hydroxy-2-chromanyl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
  • 4-[6-(1,1-dimethylprop-2-enyl)-7-hydroxy-chroman-2-yl]-3,6-bis(3-methylbut-2-enyl)pyrocatechol

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
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.006 0.0041 0.0058
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0232 0.1078 0.2905
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.041 0.1136
Brugia malayi Carboxyl transferase domain containing protein 0.1655 0.9639 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0054 0.0003 0.0003
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.006 0.0041 0.0041
Echinococcus multilocularis glutamate receptor 2 0.0054 0.0003 0.0003
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0653 0.3611 0.3611
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1241 0.7148 1
Leishmania major acetyl-CoA carboxylase, putative 0.1715 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0232 0.1078 0.1076
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.0492 0.1262
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.041 0.1136
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0232 0.1078 0.3233
Schistosoma mansoni hypothetical protein 0.0191 0.0827 0.0824
Mycobacterium tuberculosis Probable reductase 0.0121 0.041 0.1136
Toxoplasma gondii carbamoylphosphate synthetase 0.0148 0.0568 0.0568
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0148 0.0568 0.0568
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0232 0.1078 0.2905
Brugia malayi Glycosyl hydrolases family 31 protein 0.0183 0.0783 0.0812
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0232 0.1078 0.2905
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0232 0.1078 0.2986
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0054 0.0003 0.0003
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0148 0.0568 0.0936
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0091 0.0228 0.0581
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.041 0.1136
Echinococcus multilocularis neuropeptide s receptor 0.052 0.2811 0.2811
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0232 0.1078 0.2905
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.006 0.0041 0.0058
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.006 0.0041 0.0038
Plasmodium falciparum carbamoyl phosphate synthetase 0.0148 0.0568 0.0795
Echinococcus granulosus geminin 0.0191 0.0827 0.0827
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.0492 0.1362
Echinococcus multilocularis Biotin lipoyl attachment 0.006 0.0041 0.0041
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.006 0.0041 0.0038
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.006 0.0041 0.0058
Schistosoma mansoni aspartate carbamoyltransferase 0.0148 0.0568 0.0565
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0091 0.0228 0.063
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.006 0.0041 0.0068
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0091 0.0228 0.0522
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.0441 0.0441
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0148 0.0568 0.0795
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0653 0.3611 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0653 0.3611 0.3611
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0121 0.041 0.1033
Echinococcus granulosus Biotin lipoyl attachment 0.006 0.0041 0.0041
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0232 0.1078 0.1078
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.006 0.0041 0.0041
Echinococcus multilocularis geminin 0.0191 0.0827 0.0827
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.006 0.0041 0.0038
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0232 0.1078 0.2905
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0127 0.0441 0.0441
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.006 0.0041 0.0041
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0232 0.1078 0.1777
Schistosoma mansoni acetyl-CoA carboxylase 0.1715 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0653 0.3611 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1655 0.9639 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1078 0.1078
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0148 0.0568 0.0565
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1241 0.7148 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0292 0.144 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0232 0.1078 0.1078
Echinococcus multilocularis lysosomal alpha glucosidase 0.0183 0.0783 0.0783
Leishmania major carboxylase, putative 0.0653 0.3611 0.3611
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.006 0.0041 0.0043
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0054 0.0003 0.0003
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0653 0.3611 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.006 0.0041 0.0068
Leishmania major carbamoyl-phosphate synthase, putative 0.0148 0.0568 0.0568
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0091 0.0228 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0232 0.1078 0.2905
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.006 0.0041 0.0068
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0054 0.0003 0.0003
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1078 0.1777
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0653 0.3611 0.3611
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0653 0.3611 0.3609
Schistosoma mansoni hypothetical protein 0.0191 0.0827 0.0824
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0232 0.1078 0.2986
Schistosoma mansoni alpha-glucosidase 0.0158 0.0629 0.0626
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.006 0.0041 0.0043
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.006 0.0041 0.0041
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.006 0.0041 0.0043
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.006 0.0041 0.0058
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.006 0.0041 0.0041
Loa Loa (eye worm) hypothetical protein 0.006 0.0041 0.0043
Echinococcus granulosus neuropeptide receptor A26 0.052 0.2811 0.2811
Loa Loa (eye worm) hypothetical protein 0.006 0.0041 0.0043
Onchocerca volvulus 0.0106 0.0318 0.5
Schistosoma mansoni pyruvate carboxylase 0.0653 0.3611 0.3609
Echinococcus multilocularis lysosomal alpha glucosidase 0.0183 0.0783 0.0783
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.0492 0.1362
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0653 0.3611 0.595
Trypanosoma brucei unspecified product 0.0429 0.2264 0.2264
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.006 0.0041 0.0068
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.006 0.0041 0.0068
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1715 1 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.006 0.0041 0.0041
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.006 0.0041 0.0114
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.006 0.0041 0.0041
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0232 0.1078 0.1078
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.006 0.0041 0.0068
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.006 0.0041 0.0041
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0653 0.3611 0.595
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.006 0.0041 0.0058
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.006 0.0041 0.0041
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0653 0.3611 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.006 0.0041 0.0041
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0054 0.0003 0.0003
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0292 0.144 0.5
Chlamydia trachomatis biotin carboxylase 0.0593 0.3249 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.006 0.0041 0.0041
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.041 0.1136
Loa Loa (eye worm) hypothetical protein 0.006 0.0041 0.0043
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.0441 0.0441
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1715 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.0492 0.1362
Schistosoma mansoni alpha-glucosidase 0.0158 0.0629 0.0626
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.006 0.0041 0.0038
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0232 0.1078 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0232 0.1078 0.2905
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0653 0.3611 1
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.006 0.0041 0.0041
Echinococcus granulosus glutamate receptor 2 0.0054 0.0003 0.0003
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0091 0.0228 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0148 0.0568 0.0565
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0653 0.3611 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1062 0.6069 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0054 0.0003 0.0003
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0653 0.3611 0.3611
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0653 0.3611 0.3609
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0183 0.0783 0.0812
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0054 0.0003 0.0003
Echinococcus granulosus lysosomal alpha glucosidase 0.0183 0.0783 0.0783
Trypanosoma brucei acetyl-CoA carboxylase 0.1715 1 1
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.006 0.0041 0.0041
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.041 0.1136
Chlamydia trachomatis glutamine binding protein 0.0091 0.0228 0.0581
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1078 0.1777
Toxoplasma gondii pyruvate carboxylase 0.0653 0.3611 0.3611
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0232 0.1078 0.2905
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0653 0.3611 1
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.006 0.0041 0.0041
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.006 0.0041 0.0041
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.006 0.0041 0.0068
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.006 0.0041 0.0114
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.006 0.0041 0.0114
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0232 0.1078 0.1078
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0148 0.0568 0.1476
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0232 0.1078 0.1078
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0148 0.0568 0.1476
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0148 0.0568 0.0936
Mycobacterium ulcerans pyruvate carboxylase 0.0653 0.3611 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1715 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.052 0.2811 0.2811
Echinococcus granulosus neuropeptide s receptor 0.052 0.2811 0.2811
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0653 0.3611 0.3611
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0054 0.0003 0.0003
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.006 0.0041 0.0041
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0232 0.1078 0.2905
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.006 0.0041 0.0041

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.3 ug ml-1 Cytotoxicity against human T24 cells after 6 days by MTT assay ChEMBL. 9917310
ED50 (functional) = 4.3 ug ml-1 Cytotoxicity against human HT-3 cells after 6 days by MTT assay ChEMBL. 9917310
ED50 (functional) = 4.7 ug ml-1 Cytotoxicity against human SiHa cells after 6 days by MTT assay ChEMBL. 9917310

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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