Detailed information for compound 1538759

Basic information

Technical information
  • TDR Targets ID: 1538759
  • Name: (7S,8R)-7-(1,3-benzodioxol-5-yl)-9-hydroxy-3, 6-dimethoxy-8-methyl-1-prop-2-enyl-5-oxabicyc lo[4.2.1]non-2-en-4-one
  • MW: 388.411 | Formula: C21H24O7
  • H donors: 1 H acceptors: 2 LogP: 3.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC12C=C(OC)C(=O)OC(C2O)([C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OC
  • InChi: 1S/C21H24O7/c1-5-8-20-10-16(24-3)18(22)28-21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19?,20?,21?/m1/s1
  • InChiKey: IUHQIKDZBFIBHL-IRDSEPQWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (7S,8R)-1-allyl-7-(1,3-benzodioxol-5-yl)-9-hydroxy-3,6-dimethoxy-8-methyl-5-oxabicyclo[4.2.1]non-2-en-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0201 0.2469 0.3308
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.037 0.0495
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0201 0.2469 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0774 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0529 0.678 0.678
Brugia malayi RNA binding protein 0.0581 0.7462 0.7462
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0201 0.2469 0.3308
Schistosoma mansoni smad1 5 8 and 0.0042 0.037 0.0495
Echinococcus granulosus Smad4 0.0042 0.037 0.0495
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0581 0.7462 0.7462
Echinococcus multilocularis mothers against decapentaplegic 6 0.0019 0.0067 0.009
Echinococcus granulosus tar DNA binding protein 0.0581 0.7462 1
Brugia malayi hypothetical protein 0.0032 0.0248 0.0248
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0201 0.2469 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0171 0.2067 0.277
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0024 0.0143 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0201 0.2469 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0201 0.2469 0.3308
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0419 0.5329 0.7141
Schistosoma mansoni tyrosine kinase 0.0413 0.525 0.7035
Loa Loa (eye worm) hypothetical protein 0.005 0.0483 0.0483
Brugia malayi RNA recognition motif domain containing protein 0.0581 0.7462 0.7462
Brugia malayi Steroid receptor seven-up type 2 0.0097 0.1097 0.1097
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0245 0.3042 0.4077
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0201 0.2469 1
Schistosoma mansoni tar DNA-binding protein 0.0581 0.7462 1
Schistosoma mansoni smad 0.0019 0.0067 0.009
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0024 0.0143 0.0143
Loa Loa (eye worm) hypothetical protein 0.0529 0.678 0.678
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.037 0.037
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0118 0.0158
Brugia malayi MH1 domain containing protein 0.0042 0.037 0.037
Echinococcus multilocularis tar DNA binding protein 0.0581 0.7462 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0612 0.7861 0.7861
Echinococcus multilocularis geminin 0.0205 0.2512 0.3366
Echinococcus granulosus geminin 0.0205 0.2512 0.3366
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0201 0.2469 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.037 0.0495
Schistosoma mansoni hypothetical protein 0.0205 0.2512 0.3366
Brugia malayi Tyrosine-protein kinase abl-1 0.0171 0.2067 0.2067
Brugia malayi MH2 domain containing protein 0.0042 0.037 0.037
Schistosoma mansoni smad1 5 8 and 0.0042 0.037 0.0495
Brugia malayi hypothetical protein 0.005 0.0483 0.0483
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0201 0.2469 0.3308
Loa Loa (eye worm) hypothetical protein 0.0023 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0245 0.3042 0.4077
Brugia malayi Smad1 0.0042 0.037 0.037
Schistosoma mansoni tar DNA-binding protein 0.0581 0.7462 1
Echinococcus multilocularis Smad4 0.0042 0.037 0.0495
Toxoplasma gondii isocitrate dehydrogenase 0.0201 0.2469 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0024 0.0143 0.5
Brugia malayi MH1 domain containing protein 0.0042 0.037 0.037
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0024 0.0143 0.0192
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0019 0.0067 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0143 0.0143
Brugia malayi MH1 domain containing protein 0.0023 0.0125 0.0125
Brugia malayi Isocitrate dehydrogenase 0.0201 0.2469 0.2469
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0201 0.2469 0.3308
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0024 0.0143 0.0192
Schistosoma mansoni Smad4 0.0042 0.037 0.0495
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0245 0.3042 0.4077
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.037 0.0495
Brugia malayi MH2 domain containing protein 0.0042 0.037 0.037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0245 0.3042 0.3042
Brugia malayi MH2 domain containing protein 0.0019 0.0067 0.0067
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0201 0.2469 0.3308
Brugia malayi isocitrate dehydrogenase 0.0201 0.2469 0.2469
Loa Loa (eye worm) transcription factor SMAD2 0.0612 0.7861 0.7861
Echinococcus multilocularis smad 0.0042 0.037 0.0495
Loa Loa (eye worm) nuclear hormone receptor 0.0092 0.1029 0.1029
Schistosoma mansoni tar DNA-binding protein 0.0581 0.7462 1
Echinococcus multilocularis GPCR, family 2 0.0245 0.3042 0.4077
Schistosoma mansoni tar DNA-binding protein 0.0581 0.7462 1
Schistosoma mansoni isocitrate dehydrogenase 0.0024 0.0143 0.0192
Leishmania major hypothetical protein, conserved 0.005 0.0483 0.1459
Loa Loa (eye worm) TK/ABL protein kinase 0.0419 0.5329 0.5329
Echinococcus granulosus tyrosine protein kinase ABL1 0.0419 0.5329 0.7141
Schistosoma mansoni hypothetical protein 0.0245 0.3042 0.4077
Schistosoma mansoni smad 0.0042 0.037 0.0495
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.037 0.0495
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0024 0.0143 0.0192
Loa Loa (eye worm) hypothetical protein 0.0019 0.0067 0.0067
Echinococcus multilocularis mothers against decapentaplegic 2 0.0019 0.0067 0.009
Schistosoma mansoni hypothetical protein 0.0023 0.0118 0.0158
Loa Loa (eye worm) latrophilin receptor protein 2 0.0245 0.3042 0.3042
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.037 0.0495
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0201 0.2469 0.3308
Loa Loa (eye worm) Smad1 0.0042 0.037 0.037
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0201 0.2469 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0019 0.0067 0.0067
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.037 0.037
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0024 0.0143 0.0143
Brugia malayi Latrophilin receptor protein 2 0.0245 0.3042 0.3042
Brugia malayi MH2 domain containing protein 0.0612 0.7861 0.7861
Loa Loa (eye worm) TAR-binding protein 0.0581 0.7462 0.7462
Schistosoma mansoni hypothetical protein 0.0205 0.2512 0.3366
Loa Loa (eye worm) hypothetical protein 0.0245 0.3042 0.3042
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0118 0.0158
Schistosoma mansoni tar DNA-binding protein 0.0581 0.7462 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0097 0.1097 0.147
Echinococcus granulosus mothers against decapentaplegic 6 0.0019 0.0067 0.009
Loa Loa (eye worm) hypothetical protein 0.0774 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.1911 0.1911
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0024 0.0143 0.0192
Echinococcus granulosus smad 0.0042 0.037 0.0495
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0201 0.2469 1
Loa Loa (eye worm) RNA binding protein 0.0581 0.7462 0.7462
Schistosoma mansoni hypothetical protein 0.0245 0.3042 0.4077
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0245 0.3042 0.4077
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0024 0.0143 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0254 0.3161 0.3161
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0024 0.0143 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0097 0.1097 0.147
Schistosoma mansoni smad1 5 8 and 0.0042 0.037 0.0495
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0201 0.2469 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.1036 0.1036
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0201 0.2469 1
Schistosoma mansoni Smad4 0.0019 0.0067 0.009
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0067 0.0067
Schistosoma mansoni Smad4 0.0019 0.0067 0.009
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0024 0.0143 0.0143
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0143 0.0143
Schistosoma mansoni hypothetical protein 0.0529 0.678 0.9085
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.0245 0.3042 0.4077
Echinococcus granulosus GPCR family 2 0.0245 0.3042 0.4077
Loa Loa (eye worm) nuclear factor I 0.0023 0.0125 0.0125
Schistosoma mansoni unc-13 (munc13) 0.0024 0.0143 0.0192
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0245 0.3042 0.4077
Brugia malayi TAR-binding protein 0.0581 0.7462 0.7462
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0024 0.0143 0.0143
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0774 1 1
Brugia malayi MH1 domain containing protein 0.0023 0.0125 0.0125
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0024 0.0143 0.0192
Entamoeba histolytica tartrate dehydrogenase, putative 0.0024 0.0143 0.5
Echinococcus granulosus mothers against decapentaplegic 2 0.0019 0.0067 0.009
Brugia malayi Probable isocitrate dehydrogenase 0.0024 0.0143 0.0143
Loa Loa (eye worm) isocitrate dehydrogenase 0.0201 0.2469 0.2469

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2643 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

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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