Detailed information for compound 972153

Basic information

Technical information
  • TDR Targets ID: 972153
  • Name: [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-pr opan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-(4-hydroxy-3-methoxyphenyl)acetate
  • MW: 402.524 | Formula: C24H34O5
  • H donors: 2 H acceptors: 3 LogP: 4.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)CC(=O)O[C@H]1CC(=CC[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)C
  • InChi: 1S/C24H34O5/c1-15(2)24(27)11-10-23(4)9-8-16(3)12-20(22(23)24)29-21(26)14-17-6-7-18(25)19(13-17)28-5/h6-8,13,15,20,22,25,27H,9-12,14H2,1-5H3/t20-,22+,23-,24+/m0/s1
  • InChiKey: QZJNKUSPJHZWGJ-KELGSRBJSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-(4-hydroxy-3-methoxy-phenyl)acetate
  • 2-(4-hydroxy-3-methoxyphenyl)acetic acid [(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester
  • 2-(4-hydroxy-3-methoxy-phenyl)acetic acid [(3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester
  • [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-(4-hydroxy-3-methoxy-phenyl)ethanoate

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 chromatin regulatory protein sir2 0.0422 0.4198 0.3653
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0355 0.317 0.2529
Loa Loa (eye worm) transcriptional regulator 0.0798 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0422 0.4198 0.3653
Loa Loa (eye worm) hypothetical protein 0.0422 0.4198 0.3653
Leishmania major silent information regulator 2, putative 0.0798 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0355 0.317 0.2529
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0355 0.317 0.2529
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0798 1 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0798 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0355 0.317 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0798 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0798 1 1
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.015 0 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0798 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0355 0.317 1
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0355 0.317 0.2529
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0798 1 1
Giardia lamblia Transcriptional regulator, Sir2 family 0.0355 0.317 0.2529
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0422 0.4198 0.3653
Echinococcus multilocularis chromatin regulatory protein sir2 0.0798 1 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.1028 0.0186
Toxoplasma gondii histone deacetylase SIR2 0.0355 0.317 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0355 0.317 0.2529
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0422 0.4198 0.3653
Echinococcus granulosus chromatin regulatory protein sir2 0.0798 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0422 0.4198 0.3653
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0798 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0355 0.317 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0422 0.4198 0.3653
Schistosoma mansoni chromatin regulatory protein sir2 0.0798 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0798 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0355 0.317 1
Giardia lamblia Hypothetical protein 0.0798 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.0422 0.4198 0.3653
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0422 0.4198 0.3653
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0422 0.4198 0.3653
Schistosoma mansoni chromatin regulatory protein sir2 0.0355 0.317 0.2529
Schistosoma mansoni chromatin regulatory protein sir2 0.0798 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0798 1 1
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0355 0.317 0.2529
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0798 1 1

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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