TDR Targets

Basic information

Technical information

TDR Targets ID: 503700
Name: [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-meth ylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclop enta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpent anoate
MW: 434.48 | Formula: C23H30O8
H donors: 0 H acceptors: 3 LogP: 2.48 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCC(CC(=O)O[C@H]1C=C2[C@@H]([C@]31CO3)[C@@H](OC=C2COC(=O)C)OC(=O)C=C(C)C)C
InChi: 1S/C23H30O8/c1-6-14(4)8-20(26)30-18-9-17-16(10-27-15(5)24)11-28-22(21(17)23(18)12-29-23)31-19(25)7-13(2)3/h7,9,11,14,18,21-22H,6,8,10,12H2,1-5H3/t14?,18-,21+,22-,23+/m0/s1
InChiKey: KLQIXIQHWLZXBE-LKHWMGRZSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

[(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbut-2-enoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate
3-methylpentanoic acid [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methyl-1-oxobut-2-enoxy)-6-spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]yl] ester
3-methylbut-2-enoic acid [(1S,6S,7R,7aS)-4-(acetoxymethyl)-6-(3-methylpentanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] ester

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.0295	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0067	0.0547	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0264	0.0102
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.0295	0.0407
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	0.0547	0.0875
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.0295	0.0407
Brugia malayi	nuclear hormone receptor	0.0067	0.0547	0.0875
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0295	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0067	0.0547	0.0754
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	0.0547	0.0754
Brugia malayi	hypothetical protein	0.0049	0.0192	0.0307
Onchocerca volvulus		0.0067	0.0547	0.0407
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0067	0.0547	0.0875
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0067	0.0547	0.0754
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	0.0547	0.0754
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0273	0.4624	0.6378
Loa Loa (eye worm)	hypothetical protein	0.0404	0.7218	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0067	0.0547	0.0754
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0067	0.0547	0.0547
Schistosoma mansoni	coup transcription factor	0.0067	0.0547	0.0547
Brugia malayi	photoreceptor-specific nuclear receptor	0.0067	0.0547	0.0875
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0067	0.0547	0.0547
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0067	0.0547	0.0754
Brugia malayi	ecdysteroid receptor	0.0067	0.0547	0.0875
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0067	0.0547	0.0754
Onchocerca volvulus	Bile acid receptor homolog	0.0067	0.0547	0.0407
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0067	0.0547	0.0505
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0067	0.0547	0.0547
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0355	0.6253	1
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.005	0.0224	0.0309
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0133	0.1867	0.2575
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.0295	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0067	0.0547	0.0754
Echinococcus granulosus	single minded 2	0.0139	0.1976	0.2725
Echinococcus multilocularis	geminin	0.018	0.278	0.3834
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0067	0.0547	0.0754
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0067	0.0547	0.0505
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	0.0547	0.0875
Schistosoma mansoni	nuclear hormone receptor	0.0067	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0355	0.6253	0.8626
Schistosoma mansoni	hypothetical protein	0.018	0.278	0.278
Leishmania major	protein kinase, putative	0.0053	0.0284	0.8864
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0067	0.0547	0.0875
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.0295	0.0407
Schistosoma mansoni	thyroid hormone receptor	0.02	0.3187	0.3187
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0067	0.0547	0.0505
Echinococcus granulosus	aryl hydrocarbon receptor	0.0406	0.7251	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0067	0.0547	0.0505
Schistosoma mansoni	RAR-like nuclear receptor	0.0067	0.0547	0.0547
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Echinococcus granulosus	geminin	0.018	0.278	0.3834
Loa Loa (eye worm)	hypothetical protein	0.0357	0.6285	0.8672
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0191	0.3012	0.3952
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0067	0.0547	0.0547
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	0.0547	0.0875
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0067	0.0547	0.0754
Echinococcus granulosus	FTZ F1 alpha	0.0067	0.0547	0.0754
Echinococcus multilocularis	thyroid hormone receptor alpha	0.02	0.3187	0.4395
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.0295	1
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.0295	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0295	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0049	0.0202	0.0938
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0133	0.1867	0.2575
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Brugia malayi	PAS domain containing protein	0.0188	0.2942	0.4704
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0406	0.7251	1
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.0295	0.5
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.005	0.0224	0.0309
Schistosoma mansoni	single-minded	0.0188	0.2942	0.2942
Echinococcus multilocularis	FTZ F1 alpha	0.0067	0.0547	0.0754
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Trypanosoma brucei	protein kinase, putative	0.0054	0.0295	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0049	0.0202	0.0938
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.0295	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0295	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0295	1
Brugia malayi	steroid hormone receptor	0.0067	0.0547	0.0875
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0067	0.0547	0.0875
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	0.0547	0.0875
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.0295	0.0407
Echinococcus multilocularis	transfer RNA-Lys	0.0139	0.1976	0.2725
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0049	0.0202	0.0938
Entamoeba histolytica	hypothetical protein	0.0039	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Loa Loa (eye worm)	steroid hormone receptor	0.0067	0.0547	0.0505
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0067	0.0547	0.0875
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0295	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0295	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0049	0.0192	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0067	0.0547	0.0505
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	0.0547	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0547	0.0505
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	0.0547	0.0875
Mycobacterium ulcerans	putative regulatory protein	0.0139	0.1976	0.5
Mycobacterium leprae	Possible regulatory protein	0.0049	0.0192	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0264	0.0264
Leishmania major	protein kinase, putative	0.0049	0.0202	0.0938
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0067	0.0547	0.0754
Echinococcus granulosus	tumor protein p63	0.0358	0.6313	0.8706
Brugia malayi	N-terminal motif family protein	0.0191	0.3012	0.4818
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	0.0547	0.0754
Onchocerca volvulus	Protein ultraspiracle homolog	0.0067	0.0547	0.0407
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.005	0.0224	0.0046
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0238	0.3927	0.5416
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0295	0.0295
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0067	0.0547	0.0875
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0067	0.0547	0.0547
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.0295	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0067	0.0547	0.0505
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0067	0.0547	0.0875
Brugia malayi	Nuclear hormone receptor-like 1	0.0067	0.0547	0.0875
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0049	0.0202	0.0938
Onchocerca volvulus		0.0404	0.7218	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0067	0.0547	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0191	0.3012	0.4014
Schistosoma mansoni	thyroid hormone receptor	0.02	0.3187	0.3187
Echinococcus multilocularis	tumor protein p63	0.0358	0.6313	0.8706
Brugia malayi	nuclear receptor NHR-88	0.0067	0.0547	0.0875
Brugia malayi	Steroid receptor seven-up type 2	0.0067	0.0547	0.0875
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0067	0.0547	0.0505
Echinococcus multilocularis	ecdysone induced protein 78C	0.0067	0.0547	0.0754
Schistosoma mansoni	hypothetical protein	0.018	0.278	0.278
Onchocerca volvulus		0.0141	0.2008	0.2508
Brugia malayi	MAP kinase sur-1	0.0054	0.0295	0.0472
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0067	0.0547	0.0547
Brugia malayi	bHLH-PAS transcription factor	0.0139	0.1976	0.316
Schistosoma mansoni	retinoic acid receptor RXR	0.0273	0.4624	0.4624
Schistosoma mansoni	hypothetical protein	0.0133	0.1867	0.1867
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	0.0547	0.0754
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0067	0.0547	0.0547
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.0295	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.2 uM	Cytotoxicity against human PC3M cells by MTT assay	ChEMBL.	18052324

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

PubChem: 24763410

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 503700