Detailed information for compound 58651

Basic information

Technical information
  • TDR Targets ID: 58651
  • Name: [(9R,10R)-8,8-dimethyl-4-oxo-10-(1,7,7-trimet hyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbon yl)oxy-9,10-dihydropyrano[2,3-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]hep tane-4-carboxylate
  • MW: 622.659 | Formula: C34H38O11
  • H donors: 0 H acceptors: 5 LogP: 4.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=c1ccoc2c1ccc1c2[C@@H](OC(=O)C23CCC(C3(C)C)(C(=O)O2)C)[C@H](C(O1)(C)C)OC(=O)C12CCC(C2(C)C)(C(=O)O1)C
  • InChi: 1S/C34H38O11/c1-28(2)23(42-27(39)34-15-13-32(8,25(37)45-34)30(34,5)6)22(20-19(43-28)10-9-17-18(35)11-16-40-21(17)20)41-26(38)33-14-12-31(7,24(36)44-33)29(33,3)4/h9-11,16,22-23H,12-15H2,1-8H3/t22-,23-,31?,32?,33?,34?/m1/s1
  • InChiKey: MUEUNOOGRNRNLG-MRAUNTDJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid [(9R,10R)-8,8-dimethyl-4-oxo-10-[oxo-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptan-4-yl)methoxy]-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester
  • [(9R,10R)-8,8-dimethyl-4-oxo-10-[(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptan-4-yl)carbonyloxy]-9,10-dihydropyrano[2,3-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
  • 2-keto-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid [(9R,10R)-4-keto-10-(2-keto-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester
  • [(9R,10R)-8,8-dimethyl-4-oxo-10-(1,7,7-trimethyl-2-oxo3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydropyrano[6,5-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
  • [(9R,10R)-8,8-dimethyl-4-oxo-10-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydropyrano[6,5-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
  • 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid [(9R,10R)-8,8-dimethyl-4-oxo-10-[oxo-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptan-4-yl)methoxy]-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester
  • 2-keto-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptane-4-carboxylic acid [(9R,10R)-4-keto-10-(2-keto-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester
  • [(9R,10R)-8,8-dimethyl-4-oxo-10-[(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptan-4-yl)carbonyloxy]-9,10-dihydropyrano[6,5-h]chromen-9-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
  • (9R,10R)-8,8-Dimethyl-4-oxo-9,10-dihydro-4H,8H-pyrano[2,3-f]chromene-9,10-diyl bis(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate)
  • 3'R,4'R-Di-O-(-)-camphanoyl-2',2'-dimethyldidihydropyrano[2,3-f]chromone
  • AIDS-088846
  • AIDS088846

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 serine/threonine protein kinase 0.013 0.0094 0.0094
Echinococcus multilocularis peptidase Clp (S14 family) 0.0115 0.007 0.0042
Schistosoma mansoni hypothetical protein 0.0173 0.0165 0.0165
Giardia lamblia Kinase, PLK 0.013 0.0094 0.0066
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0175 0.0168 1
Schistosoma mansoni kinase 0.0094 0.0036 0.0036
Plasmodium falciparum ataxin-2 like protein, putative 0.0386 0.051 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.6232 1 1
Brugia malayi hypothetical protein 0.0249 0.0288 0.0261
Echinococcus multilocularis geminin 0.0256 0.0299 0.0271
Schistosoma mansoni hypothetical protein 0.028 0.0338 0.0338
Brugia malayi Calcitonin receptor-like protein seb-1 0.0885 0.132 0.1296
Schistosoma mansoni hypothetical protein 0.0605 0.0866 0.0866
Brugia malayi RNA recognition motif domain containing protein 0.0141 0.0113 0.0085
Loa Loa (eye worm) latrophilin receptor protein 2 0.028 0.0338 0.0314
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.6232 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.6232 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0386 0.051 1
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Echinococcus granulosus mitogen activated protein kinase 3 0.6232 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0175 0.0168 0.2908
Brugia malayi RNA binding protein 0.0141 0.0113 0.0085
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.047 0.0647 0.0621
Schistosoma mansoni hypothetical protein 0.0256 0.0299 0.0299
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.013 0.0094 0.0066
Loa Loa (eye worm) hypothetical protein 0.0386 0.051 0.0486
Toxoplasma gondii isocitrate dehydrogenase 0.0153 0.0131 0.0104
Echinococcus multilocularis mitogen activated protein kinase 0.6232 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0153 0.0131 0.0104
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Brugia malayi Probable ClpP-like protease 0.0175 0.0168 0.0141
Loa Loa (eye worm) hypothetical protein 0.0605 0.0866 0.0843
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0175 0.0168 1
Loa Loa (eye worm) hypothetical protein 0.0885 0.132 0.1298
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0885 0.132 0.1298
Echinococcus granulosus peptidase Clp S14 family 0.0115 0.007 0.0042
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Brugia malayi sulfakinin receptor protein 0.0269 0.032 0.0293
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.4366 0.697 0.6962
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.6232 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4366 0.697 0.6962
Echinococcus granulosus GPCR family 2 0.028 0.0338 0.0311
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.047 0.0647 0.0621
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0034 0.0006
Echinococcus granulosus tar DNA binding protein 0.0141 0.0113 0.0085
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.6232 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.013 0.0094 0.0095
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.4366 0.697 0.6962
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0153 0.0131 1
Brugia malayi serine/threonine-protein kinase plk-2 0.013 0.0094 0.0066
Schistosoma mansoni hypothetical protein 0.028 0.0338 0.0338
Entamoeba histolytica hypothetical protein, conserved 0.4366 0.697 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0175 0.0168 0.0141
Trypanosoma brucei polo-like protein kinase 0.013 0.0094 0.0066
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0153 0.0131 0.2145
Loa Loa (eye worm) TAR-binding protein 0.0141 0.0113 0.0089
Trypanosoma cruzi PAB1-binding protein , putative 0.0386 0.051 0.0483
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.047 0.0647 0.0624
Trichomonas vaginalis CMGC family protein kinase 0.6232 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0153 0.0131 0.0104
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.6232 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0175 0.0168 1
Toxoplasma gondii SWI2/SNF2-containing protein 0.009 0.0031 0.0002
Trypanosoma cruzi polo-like protein kinase, putative 0.013 0.0094 0.0066
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.4366 0.697 0.6962
Trichomonas vaginalis CMGC family protein kinase 0.6232 1 1
Giardia lamblia Kinase, CMGC MAPK 0.6232 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.047 0.0647 0.0621
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Schistosoma mansoni peptidase Clp (S14 family) 0.0175 0.0168 0.0168
Schistosoma mansoni tar DNA-binding protein 0.0141 0.0113 0.0113
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.028 0.0338 0.0311
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0153 0.0131 0.0104
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.047 0.0647 0.0647
Echinococcus multilocularis GPCR, family 2 0.028 0.0338 0.0311
Brugia malayi Latrophilin receptor protein 2 0.028 0.0338 0.0311
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.6232 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.3456 0.5494 0.5481
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Echinococcus granulosus tumor protein p63 0.0594 0.0848 0.0822
Toxoplasma gondii LsmAD domain-containing protein 0.0386 0.051 0.0483
Trichomonas vaginalis conserved hypothetical protein 0.4366 0.697 0.6962
Loa Loa (eye worm) isocitrate dehydrogenase 0.0153 0.0131 0.0107
Echinococcus multilocularis tumor protein p63 0.0594 0.0848 0.0822
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4366 0.697 0.6962
Loa Loa (eye worm) hypothetical protein 0.028 0.0338 0.0314
Loa Loa (eye worm) hypothetical protein 0.0269 0.032 0.0296
Giardia lamblia Rrm3p helicase 0.4366 0.697 0.6962
Trichomonas vaginalis CAMK family protein kinase 0.013 0.0094 0.0066
Brugia malayi hypothetical protein 0.0468 0.0643 0.0617
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0885 0.132 0.1296
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0153 0.0131 0.0104
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.6232 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0386 0.051 0.0483
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0153 0.0131 0.0104
Brugia malayi hypothetical protein 0.0386 0.051 0.0483
Onchocerca volvulus 0.0468 0.0643 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0153 0.0131 0.0104
Echinococcus granulosus serine:threonine protein kinase PLK1 0.013 0.0094 0.0066
Trypanosoma cruzi PAB1-binding protein , putative 0.0386 0.051 0.0483
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0115 0.007 0.3007
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.028 0.0338 0.0311
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.4366 0.697 0.6962
Brugia malayi latrophilin 2 splice variant baaae 0.0605 0.0866 0.084
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.013 0.0094 0.007
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0153 0.0131 0.0104
Schistosoma mansoni cellular tumor antigen P53 0.0087 0.0025 0.0025
Brugia malayi Isocitrate dehydrogenase 0.0153 0.0131 0.0104
Trypanosoma cruzi polo-like protein kinase, putative 0.013 0.0094 0.0066
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0153 0.0131 0.0131
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0153 0.0131 0.2145
Loa Loa (eye worm) MH2 domain-containing protein 0.0863 0.1285 0.1264
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0153 0.0131 0.0104
Entamoeba histolytica DNA repair and recombination protein, putative 0.4366 0.697 1
Plasmodium vivax ataxin-2 like protein, putative 0.0386 0.051 1
Loa Loa (eye worm) transcription factor SMAD2 0.0863 0.1285 0.1264
Schistosoma mansoni hypothetical protein 0.028 0.0338 0.0338
Trichomonas vaginalis CMGC family protein kinase 0.6232 1 1
Schistosoma mansoni tar DNA-binding protein 0.0141 0.0113 0.0113
Echinococcus granulosus geminin 0.0256 0.0299 0.0271
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.028 0.0338 0.0311
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0175 0.0168 0.0141
Schistosoma mansoni serine/threonine protein kinase 0.6232 1 1
Echinococcus multilocularis tar DNA binding protein 0.0141 0.0113 0.0085
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.047 0.0647 0.0647
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.6232 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.013 0.0094 0.0066
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0137 0.0106 0.0078
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0173 0.0165 0.0137
Loa Loa (eye worm) hypothetical protein 0.0175 0.0168 0.0144
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0179 0.0175 1
Brugia malayi isocitrate dehydrogenase 0.0153 0.0131 0.0104
Trichomonas vaginalis CMGC family protein kinase 0.6232 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0179 0.0175 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0153 0.0131 0.0104
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0141 0.0113 0.0089
Schistosoma mansoni tar DNA-binding protein 0.0141 0.0113 0.0113
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0034 0.0006
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.4366 0.697 0.6962
Onchocerca volvulus Serine\/threonine kinase homolog 0.013 0.0094 0.1122
Brugia malayi hypothetical protein 0.0269 0.032 0.0293
Loa Loa (eye worm) hypothetical protein 0.0468 0.0643 0.062
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0179 0.0175 0.0175
Schistosoma mansoni tar DNA-binding protein 0.0141 0.0113 0.0113
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0175 0.0168 0.0141
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.047 0.0647 0.0647
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0153 0.0131 0.0104
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0173 0.0165 0.0137
Brugia malayi MH2 domain containing protein 0.0863 0.1285 0.1261
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.028 0.0338 0.0311
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.4366 0.697 0.6962
Echinococcus granulosus mitogen activated protein kinase 0.6232 1 1
Leishmania major hypothetical protein, conserved 0.0386 0.051 0.0483
Schistosoma mansoni tar DNA-binding protein 0.0141 0.0113 0.0113
Toxoplasma gondii isocitrate dehydrogenase 0.0153 0.0131 0.0104
Trypanosoma brucei protein kinase, putative 0.6232 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.047 0.0647 0.0621
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.047 0.0647 0.0621
Loa Loa (eye worm) RNA binding protein 0.0141 0.0113 0.0089
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.4366 0.697 0.6962
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0175 0.0168 0.2908
Brugia malayi TAR-binding protein 0.0141 0.0113 0.0085
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0153 0.0131 0.0104
Schistosoma mansoni hypothetical protein 0.0256 0.0299 0.0299
Schistosoma mansoni hypothetical protein 0.4366 0.697 0.697
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.028 0.0338 0.0311
Leishmania major DNA topoisomerase III, putative 0.0179 0.0175 0.0147
Treponema pallidum DNA topoisomerase I (topA) 0.0179 0.0175 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0175 0.0168 0.0141
Schistosoma mansoni hypothetical protein 0.028 0.0338 0.0338
Loa Loa (eye worm) DNA topoisomerase III 0.0089 0.0028 0.0003
Echinococcus multilocularis mitogen activated protein kinase 3 0.6232 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) NS 0 uM Effective concentration of the compound against HIV-I RTMDR1 in MT-4 cells; NS=No suppression at 10 ug/ml ChEMBL. 15267246
EC50 (functional) = 0.0013 uM Effective concentration of the compound against HIV IIIB replication in H9 lymphocytes ChEMBL. 15267246
EC50 (functional) = 6.78 uM Concentration of the compound that inhibits HIV-1 replication in cell growth in H9 lymphocytes ChEMBL. 12699758
EC50 (functional) = 6.78 uM Concentration of the compound that inhibits HIV-1 replication in cell growth in H9 lymphocytes ChEMBL. 12699758
IC50 (functional) = 9.83 uM Concentration of the compound that inhibits HIV-1 replication in cell growth in H9 lymphocytes ChEMBL. 12699758
IC50 (functional) = 9.83 uM Concentration of the compound that inhibits HIV-1 replication in cell growth in H9 lymphocytes ChEMBL. 12699758
IC50 (functional) = 14.2 uM Inhibitory concentration of the compound against HIV IIIB replication in H9 lymphocytes ChEMBL. 15267246
TI (ADMET) = 11100 Therapeutic index of the compound was determined ChEMBL. 15267246
TI (functional) = 14500 In vitro therapeutic index was measured from IC50 to EC50 towards HIV-1 replication in cell growth in H9 lymphocytes ChEMBL. 12699758

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12699758

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

2 literature references were collected for this gene.

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