Detailed information for compound 233323

Basic information

Technical information
  • TDR Targets ID: 233323
  • Name: 9-[(6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-m ethyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
  • MW: 338.482 | Formula: C20H34O4
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC/C=C/1\CCC(C(OC1)(C)CCCC(C(=O)CC=C(C)C)C)O
  • InChi: 1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+
  • InChiKey: XRDHAXIOHKTIGF-GZTJUZNOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 9-[(6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,6-dimethyl-non-2-en-5-one
  • 9-[(6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,6-dimethyl-2-nonen-5-one
  • zoapatanol
  • 9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
  • 9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,6-dimethyl-non-2-en-5-one
  • 9-[3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,6-dimethylnon-2-en-5-one
  • 9-[(6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,6-dimethylnon-2-en-5-one
  • (+-)-Zoapatanol

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
Brugia malayi MH2 domain containing protein 0.0127 0.2106 0.2106
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.0886 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0085 0.0945 0.0064
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Loa Loa (eye worm) thymidylate synthase 0.0107 0.1565 0.1995
Echinococcus multilocularis uridine phosphorylase 1 0.0085 0.0945 0.0861
Mycobacterium ulcerans thymidylate synthase 0.0107 0.1565 0.0745
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Chlamydia trachomatis AMP nucleosidase 0.0085 0.0945 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0052 0.0052
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0085 0.0945 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0411 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0091 0.0091
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0411 1 1
Schistosoma mansoni uridine phosphorylase 0.0085 0.0945 0.0064
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0052 0.0052
Echinococcus multilocularis thymidylate synthase 0.0107 0.1565 0.1487
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0151 0.2782 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0085 0.0945 0.3395
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0945 0.0945
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0151 0.2782 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0085 0.0945 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0085 0.0945 0.0861
Treponema pallidum uridine phosphorylase (udp) 0.0085 0.0945 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0085 0.0945 0.0064
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0085 0.0945 0.0064
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.7635 0.7613
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.1565 0.1565
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.0886 0.0802
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0091 0.0091
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0085 0.0945 0.5
Toxoplasma gondii phosphorylase family protein 0.0085 0.0945 0.031
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.1565 0.0745
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Schistosoma mansoni methylthioadenosine phosphorylase 0.0085 0.0945 0.0064
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0085 0.0945 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.0886 0.0802
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0085 0.0945 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2106 0.2708
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0411 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0085 0.0945 0.3395
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Echinococcus granulosus thymidylate synthase 0.0107 0.1565 0.1487
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0085 0.0945 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0411 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Brugia malayi uridine phosphorylase family protein 0.0085 0.0945 0.0945
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0085 0.0945 0.031
Brugia malayi MTAP 0.0085 0.0945 0.0945
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.0945 0.0945
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.0886 0.0802
Mycobacterium leprae probable uridine phosphorylase 0.0085 0.0945 0.0861
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0085 0.0945 0.0945
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0107 0.1565 0.1487
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0326 0.7635 0.7613
Schistosoma mansoni methylthioadenosine phosphorylase 0.0085 0.0945 0.0064
Echinococcus multilocularis purine nucleoside phosphorylase 0.0326 0.7635 0.7613
Brugia malayi thymidylate synthase 0.0107 0.1565 0.1565
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0151 0.2782 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0411 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2106 0.2708
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0085 0.0945 0.3395
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0151 0.2782 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0085 0.0945 0.0861
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0085 0.0945 0.3395
Schistosoma mansoni uridine phosphorylase 0.0085 0.0945 0.0064
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0945 0.0945
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0085 0.0945 0.0861
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Brugia malayi Probable ClpP-like protease 0.0083 0.0886 0.0886
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Treponema pallidum pfs protein (pfs) 0.0085 0.0945 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0886 0.11
Loa Loa (eye worm) uridine phosphorylase 0.0085 0.0945 0.1177
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.2782 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0085 0.0945 0.031
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0411 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0151 0.2782 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Toxoplasma gondii phosphorylase family protein 0.0085 0.0945 0.031
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0411 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0085 0.0945 0.0945
Loa Loa (eye worm) hypothetical protein 0.0326 0.7635 1
Giardia lamblia Deoxynucleoside kinase 0.0387 0.9325 0.9255
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0085 0.0945 0.3395
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0085 0.0945 0.1177
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0085 0.0945 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0085 0.0945 0.0945
Entamoeba histolytica hypothetical protein 0.0085 0.0945 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0411 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0085 0.0945 0.031
Schistosoma mansoni purine nucleoside phosphorylase 0.0411 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Luteolytic activity was determined in guinea pigs after injected for 3 days subcutaneously (12-14 postmating days); IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Luteolytic activity was determined in guinea pigs after injected for 3 days subcutaneously (22-24 postmating days); IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Luteolytic activity was determined in guinea pigs administered intraperitoneally as a single dose on day 22 postmating days; IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Postcoital antifertility activity was determined in guinea pigs after injected for 3 days subcutaneously (12-14 postmating days); IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Postcoital antifertility was determined in guinea pigs after injected for 3 days subcutaneously (22-24 postmating days); IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Postcoital antifertility was determined in guinea pigs administered intraperitoneally as a single dose on day 22 postmating days; IA- Inactive ChEMBL. 6827561
Activity (functional) 0 Effect of the compound in guinea pigs at a dose of 60 mg/kg of body weight; A- Partially active ChEMBL. 6827561
Activity (functional) 0 Effect of the compound in guinea pigs at a dose of 80 mg/kg of body weight; A- Partially active ChEMBL. 6827561
Activity (functional) E 0 Effect of the compound on the resorption of implantation sites in guinea pigs at 100 mg/kg administered intraperitoneally; E- Fully effective ChEMBL. 6827561

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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