Detailed information for compound 428024

Basic information

Technical information
  • TDR Targets ID: 428024
  • Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetylo xy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-6a,10b-d imethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahyd ro-1H-benzo[f]isochromene-7-carboxylate
  • MW: 464.462 | Formula: C23H28O10
  • H donors: 1 H acceptors: 6 LogP: 0.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)C1=CC(=O)OC1O
  • InChi: 1S/C23H28O10/c1-10(24)31-14-8-13(20(28)30-4)22(2)6-5-12-21(29)32-15(11-7-16(25)33-19(11)27)9-23(12,3)18(22)17(14)26/h7,12-15,18-19,27H,5-6,8-9H2,1-4H3/t12-,13-,14-,15-,18-,19?,22-,23-/m0/s1
  • InChiKey: ODUBJIUOBWNPLK-FNFZRZAESA-N  

Network

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Synonyms

  • methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
  • (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(2-hydroxy-5-keto-2H-furan-3-yl)-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester

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
Loa Loa (eye worm) hypothetical protein 0.0212 0.0851 0.9051
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0859 0.3829 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0859 0.3829 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0239 0.0975 0.2546
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2199 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0077 0.023 0.2443
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2199 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2199 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2199 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.2199 1 1
Leishmania major dihydroorotate dehydrogenase 0.2199 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0859 0.3829 0.3829
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2199 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0011 0.0121
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0239 0.0975 0.2546
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2199 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0859 0.3829 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0859 0.3829 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0859 0.3829 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2199 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2199 1 0.5
Trypanosoma brucei cytochrome P450, putative 0.0029 0.0011 0.0011
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0859 0.3829 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.2199 1 0.5
Leishmania major cytochrome p450-like protein 0.0029 0.0011 0.0011
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0859 0.3829 1
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0011 0.0011
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2199 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0011 0.0121
Brugia malayi Cytochrome P450 family protein 0.0029 0.0011 0.0011
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0859 0.3829 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0239 0.0975 0.0975
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0859 0.3829 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0859 0.3829 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0859 0.3829 0.3829
Loa Loa (eye worm) CYP4Cod1 0.0029 0.0011 0.0121
Loa Loa (eye worm) hypothetical protein 0.0231 0.094 1
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0011 0.0011
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2199 1 1
Brugia malayi Cytochrome P450 family protein 0.0077 0.023 0.023
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2199 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0859 0.3829 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0011 0.0011

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Emax (functional) 0 Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay relative to U69593 ChEMBL. 17580847
Ke (functional) = 440 nM Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Ke (functional) = 440 nM Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Ke (functional) = 760 nM Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Ke (functional) = 760 nM Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Ke (functional) = 2830 nM Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847
Ke (functional) = 2830 nM Antagonist activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17580847

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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