Detailed information for compound 569303

Basic information

Technical information
  • TDR Targets ID: 569303
  • Name: methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,9-dihydr oxy-10a-methoxycarbonyl-6-methyl-8-oxo-5-tetr ahydropyran-2-yloxy-6,7-dihydro-5H-xanthen-2- yl]-8,9-dihydroxy-3-methyl-1-oxo-4-tetrahydro pyran-2-yloxy-3,4-dihydro-2H-xanthene-4a-carb oxylate
  • MW: 806.805 | Formula: C42H46O16
  • H donors: 4 H acceptors: 8 LogP: 4.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@]12Oc3ccc(c(c3C(=C2C(=O)C[C@@H]([C@H]1OC1CCCCO1)C)O)O)c1ccc2c(c1O)C(=C1[C@](O2)(C(=O)OC)[C@H](OC2CCCCO2)[C@H](CC1=O)C)O
  • InChi: 1S/C42H46O16/c1-19-17-23(43)31-35(47)29-25(57-41(31,39(49)51-3)37(19)55-27-9-5-7-15-53-27)13-11-21(33(29)45)22-12-14-26-30(34(22)46)36(48)32-24(44)18-20(2)38(42(32,58-26)40(50)52-4)56-28-10-6-8-16-54-28/h11-14,19-20,27-28,37-38,45-48H,5-10,15-18H2,1-4H3/t19-,20-,27?,28?,37+,38+,41+,42+/m0/s1
  • InChiKey: ZEKDALNPHROOQM-NMCHXRFNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S,4R,4aR)-7-[(5R,6S,10aR)-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-5-(2-tetrahydropyranyloxy)-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-4-(2-tetrahydropyranyloxy)-3,4-dihydro-2H-xanthene-4a-carboxylic acid methyl ester
  • methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-5-(oxan-2-yloxy)-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-4-(oxan-2-yloxy)-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
  • (3S,4R,4aR)-7-[(5R,6S,10aR)-10a-carbomethoxy-1,9-dihydroxy-8-keto-6-methyl-5-tetrahydropyran-2-yloxy-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-1-keto-3-methyl-4-tetrahydropyran-2-yloxy-3,4-dihydro-2H-xanthene-4a-carboxylic acid methyl ester
  • 5-di-(2'-tetrahydropyranosyl)secalonic acid D
  • 54959-69-2
  • 5,5'-Bis(2'-tetrahydropyranosyl)secalonic acid D
  • Dthpsad
  • (7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',8,8'-tetrahydroxy-3,3'-dimethyl-9,9'-dioxo-4,4'-bis((tetrahydro-2H-pyran-2-yl)oxy)-, dimethyl ester, (3S-(3alpha,4beta,4abeta,7(3'R*,4'S*,4'aR*)))-

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 hypothetical protein 0.0035 0.0483 0.0724
Entamoeba histolytica hypothetical protein 0.0035 0.0483 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0409 0.042
Onchocerca volvulus 0.0095 0.1811 1
Brugia malayi hypothetical protein 0.0035 0.0483 0.0453
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0483 0.0483
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.2351 0.2351
Schistosoma mansoni thyroid hormone receptor 0.0136 0.2717 1
Echinococcus multilocularis lamin 0.0027 0.0308 0.0308
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0409 0.0379
Echinococcus multilocularis survival motor neuron protein 1 0.0466 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0173 0.3525 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0466 1 1
Schistosoma mansoni survival motor neuron protein 0.0095 0.1811 0.6238
Schistosoma mansoni hypothetical protein 0.0068 0.1218 0.3778
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0308 0.0278
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1054 0.5
Loa Loa (eye worm) hypothetical protein 0.0466 1 1
Echinococcus granulosus lamin 0.0027 0.0308 0.0308
Echinococcus multilocularis lamin dm0 0.0027 0.0308 0.0308
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.1054 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.2717 0.2717
Entamoeba histolytica hypothetical protein 0.0035 0.0483 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0095 0.1811 0.1785
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0409 0.0409
Entamoeba histolytica hypothetical protein 0.0035 0.0483 0.5
Schistosoma mansoni hypothetical protein 0.0126 0.2494 0.9073
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.1054 0.1054
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1218 0.119
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.1054 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1915 0.189
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0409 0.0409
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1915 0.189
Schistosoma mansoni hypothetical protein 0.0032 0.0409 0.042
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0409 0.0409
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.2494 0.2494
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1915 0.1915
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0483 0.0483
Echinococcus granulosus intermediate filament protein 0.0027 0.0308 0.0308
Loa Loa (eye worm) hypothetical protein 0.0027 0.0297 0.0297
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.2494 0.2494
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0308 0.0308
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1054 0.3097
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.1054 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0409 0.042
Loa Loa (eye worm) hypothetical protein 0.0027 0.0308 0.0308
Loa Loa (eye worm) hypothetical protein 0.0032 0.0409 0.0409
Echinococcus granulosus lamin dm0 0.0027 0.0308 0.0308
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0032 0.0032
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0483 0.0724
Schistosoma mansoni hypothetical protein 0.0095 0.1811 0.6238
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1054 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.3632 0.3632
Loa Loa (eye worm) hypothetical protein 0.01 0.1915 0.1915
Schistosoma mansoni hypothetical protein 0.0032 0.0409 0.042
Schistosoma mansoni thyroid hormone receptor 0.0136 0.2717 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.2351 0.2351
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.1054 0.1054
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0409 0.0409
Brugia malayi intermediate filament protein 0.0027 0.0308 0.0278
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.1054 0.3097
Echinococcus multilocularis GPCR, family 2 0.0032 0.0409 0.0409
Loa Loa (eye worm) hypothetical protein 0.0068 0.1218 0.1218
Brugia malayi MH2 domain containing protein 0.012 0.2351 0.2326
Echinococcus multilocularis musashi 0.0027 0.0308 0.0308
Echinococcus granulosus GPCR family 2 0.0032 0.0409 0.0409
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0409 0.0409
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0178 0.3632 0.3612
Entamoeba histolytica hypothetical protein 0.0035 0.0483 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0409 0.0379
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0308 0.0308
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.1054 0.5

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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