Detailed information for compound 1444720

Basic information

Technical information
  • TDR Targets ID: 1444720
  • Name: [5-acetyloxy-8,8-dimethyl-10-(3-methylbut-2-e nyl)-4-oxo-2-phenylpyrano[5,6-g]chromen-3-yl] acetate
  • MW: 488.528 | Formula: C29H28O7
  • H donors: 0 H acceptors: 3 LogP: 5.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccccc1)c(c2=O)OC(=O)C)OC(=O)C)C
  • InChi: 1S/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3
  • InChiKey: IIKLIRVROMFZGV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-acetoxy-8,8-dimethyl-10-(3-methylbut-2-enyl)-4-oxo-2-phenyl-pyrano[5,6-g]chromen-3-yl] acetate
  • acetic acid [5-acetoxy-8,8-dimethyl-10-(3-methylbut-2-enyl)-4-oxo-2-phenyl-3-pyrano[5,6-g]chromenyl] ester
  • acetic acid [5-acetoxy-4-keto-8,8-dimethyl-10-(3-methylbut-2-enyl)-2-phenyl-pyrano[5,6-g]chromen-3-yl] ester
  • [5-acetyloxy-8,8-dimethyl-10-(3-methylbut-2-enyl)-4-oxo-2-phenyl-pyrano[5,6-g]chromen-3-yl] ethanoate
  • NCGC00095845-01
  • KBioGR_001932
  • SPBio_000075
  • KBio3_001361
  • Spectrum_000232
  • KBio2_005848
  • SPECTRUM201584
  • SpecPlus_000195
  • SDCCGMLS-0066846.P001
  • Spectrum5_000032
  • Spectrum2_000178
  • KBio1_001235
  • Spectrum4_001526
  • Spectrum3_000221
  • KBio2_000712
  • BSPBio_001861
  • KBio2_003280
  • DivK1c_006291
  • KBioSS_000712

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.6848 0.6848
Brugia malayi steroid hormone receptor 0.0012 0.6848 0.6848
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.6848 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.6848 0.6848
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.6848 0.6848
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.6848 1
Trypanosoma brucei cytochrome P450, putative 0.0015 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.6848 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.6848 0.6848
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.6848 0.6848
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.6848 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.6848 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.6848 0.6848
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.6848 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.6848 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.6848 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.6848 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.6848 1
Schistosoma mansoni coup transcription factor 0.0012 0.6848 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.6848 0.6848
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.6848 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.6848 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.6848 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.6848 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Brugia malayi nuclear hormone receptor 0.0012 0.6848 0.6848
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.6848 1
Brugia malayi ecdysteroid receptor 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.6848 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.6848 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.6848 0.6848
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.6848 1
Loa Loa (eye worm) CYP4Cod1 0.0015 1 1
Onchocerca volvulus 0.0012 0.6848 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.6848 0.6848
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0011 0.4916 0.4916
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.6848 0.6848
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.6848 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.6848 0.6848
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.6848 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.6848 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.6848 0.6848
Leishmania major cytochrome p450-like protein 0.0015 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.6848 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Brugia malayi nuclear receptor NHR-88 0.0012 0.6848 0.6848
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.6848 0.6848
Schistosoma mansoni thyroid hormone receptor 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.6848 0.6848
Brugia malayi Cytochrome P450 family protein 0.0015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.6848 0.6848

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 81.93865878 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 106.7818758 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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

1 literature reference was collected for this gene.

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