Detailed information for compound 1798476

Basic information

Technical information
  • TDR Targets ID: 1798476
  • Name: methyl 2-[(1R,2R)-2-[(1R,8aR)-1-furan-3-yl-8a -methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydr oisochromen-6-yl]-2,6,6-trimethyl-5-oxo-1-cyc lohex-3-enyl]acetate
  • MW: 452.539 | Formula: C27H32O6
  • H donors: 0 H acceptors: 3 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)C1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)C1=C)C
  • InChi: 1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24-,26+,27+/m0/s1
  • InChiKey: CUJHOPQCBJBWQL-GJGRSQDYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetate
  • 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester
  • 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furyl)-3-keto-8a-methyl-5-methylene-1,6,7,8-tetrahydroisochromen-6-yl]-5-keto-2,6,6-trimethyl-1-cyclohex-3-enyl]acetic acid methyl ester
  • methyl 2-[(1R,2R)-2-[(1R,8aR)-1-furan-3-yl-8a-methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]ethanoate
  • KBioSS_001002
  • KBio1_001057
  • Spectrum_000522
  • SPECTRUM100016
  • Spectrum3_000010
  • KBioGR_001661
  • SPBio_000303
  • DivK1c_006113
  • Spectrum5_000041
  • KBio3_000699
  • Spectrum2_000232
  • Spectrum4_001291
  • KBio2_006138
  • SDCCGMLS-0066310.P001
  • KBio2_001002
  • SpecPlus_000017
  • KBio2_003570
  • BSPBio_001619

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 0.0048 0.2425 0.3381
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0048 0.2425 0.5
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0048 0.2425 0.2425
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0318 0.0444
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1269 0.5
Echinococcus multilocularis tar DNA binding protein 0.0075 0.4148 0.4148
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0318 0.0444
Schistosoma mansoni tar DNA-binding protein 0.0075 0.4148 0.4148
Loa Loa (eye worm) hypothetical protein 0.003 0.1269 0.1769
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0048 0.2425 0.2425
Schistosoma mansoni tar DNA-binding protein 0.0075 0.4148 0.4148
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0048 0.2425 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.0318 0.0444
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.7171 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.4148 0.5785
Brugia malayi hypothetical protein 0.003 0.1269 0.1769
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1269 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0219 0.0219
Echinococcus granulosus ubiquitin specific protease 41 0.0048 0.2425 0.2425
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.4148 0.5785
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0048 0.2425 0.2425
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0048 0.2425 0.2425
Leishmania major hypothetical protein, conserved 0.003 0.1269 0.4513
Onchocerca volvulus 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0075 0.4148 0.4148
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0048 0.2425 0.2425
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.2425 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0318 0.0444
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0048 0.2425 0.5
Echinococcus multilocularis geminin 0.0166 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0318 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0048 0.2425 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 0.0318 0.0444
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0048 0.2425 0.2425
Schistosoma mansoni hypothetical protein 0.0166 1 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0048 0.2425 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0048 0.2425 0.2425
Schistosoma mansoni hypothetical protein 0.0166 1 1
Brugia malayi TAR-binding protein 0.0075 0.4148 0.5785
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.7171 1
Loa Loa (eye worm) RNA binding protein 0.0075 0.4148 0.5785
Brugia malayi MH2 domain containing protein 0.0122 0.7171 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0044 0.0062
Loa Loa (eye worm) TAR-binding protein 0.0075 0.4148 0.5785
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1269 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.2425 0.5
Brugia malayi hypothetical protein 0.0019 0.0594 0.0829
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1269 0.4513
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1269 0.4513
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0219 0.0219
Echinococcus granulosus tar DNA binding protein 0.0075 0.4148 0.4148
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0219 0.0219
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1269 0.4513
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1269 0.5
Schistosoma mansoni tar DNA-binding protein 0.0075 0.4148 0.4148
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0048 0.2425 0.3381
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.2425 1
Brugia malayi RNA binding protein 0.0075 0.4148 0.5785
Schistosoma mansoni tar DNA-binding protein 0.0075 0.4148 0.4148
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0048 0.2425 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 27.69053206 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 42.7986194 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415

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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