TDR Targets

Basic information

Technical information

TDR Targets ID: 1928416
Name: 3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxy methyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6, 7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyet hyl]-5H-furan-2-one
MW: 350.449 | Formula: C20H30O5
H donors: 3 H acceptors: 4 LogP: 2.68 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CC(C1=CCOC1=O)O)C
InChi: 1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1
InChiKey: KHQNSSJNIXVKMK-QSCDNJGLSA-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

3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-5H-furan-2-one
3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-decalinyl]-1-hydroxyethyl]-5H-furan-2-one
3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]-1-hydroxy-ethyl]-5H-furan-2-one
3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxy-ethyl]-5H-furan-2-one
MEGxp0_000974
ACon1_000783
ACon0_000079

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
Chlamydia trachomatis	pyruvate kinase	0.0035	0.0285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0157	0.0263
Entamoeba histolytica	pyruvate kinase, putative	0.0024	0.0144	0.5
Mycobacterium ulcerans	lipase LipD	0.0072	0.0789	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0459	0.5975	0.5968
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0072	0.0789	0.0879
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0136	0.1649	0.2759
Loa Loa (eye worm)	hypothetical protein	0.0169	0.2084	0.3489
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0789	0.9462
Giardia lamblia	Pyruvate kinase	0.0035	0.0285	1
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0017	0.0028
Leishmania major	hypothetical protein, conserved	0.0072	0.0789	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0136	0.1649	0.2759
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0285	0.1391
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0285	0.1391
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0789	0.1413
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.0246	0.0413
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.0789	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0285	0.1391
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0789	1
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.0285	0.3104
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Echinococcus granulosus	survival motor neuron protein 1	0.0459	0.5975	1
Trichomonas vaginalis	esterase, putative	0.0072	0.0789	0.9462
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.0789	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0072	0.0789	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0459	0.5975	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0058	0.0041
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1649	0.2986
Mycobacterium ulcerans	hypothetical protein	0.0072	0.0789	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.0789	0.1321
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0285	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Echinococcus granulosus	pyruvate kinase	0.0018	0.0058	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0445	0.0744
Schistosoma mansoni	pyruvate kinase	0.0035	0.0285	0.0491
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.0789	0.1296
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.0789	0.1321
Schistosoma mansoni	lamin	0.0025	0.0157	0.0257
Schistosoma mansoni	hypothetical protein	0.0032	0.0246	0.042
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.1649	0.1635
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.0789	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0285	0.0477
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.0445	0.0744
Mycobacterium tuberculosis	Probable hydrolase	0.0072	0.0789	0.0879
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0072	0.0789	0.0879
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1649	0.2986
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.0789	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0017	0.0028
Mycobacterium tuberculosis	Conserved protein	0.0072	0.0789	0.0879
Mycobacterium tuberculosis	Probable lipase LipD	0.0072	0.0789	0.0879
Schistosoma mansoni	pyruvate kinase	0.0035	0.0285	0.0491
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.1649	0.2739
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.0445	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0246	0.0413
Mycobacterium tuberculosis	Conserved protein	0.0072	0.0789	0.0879
Loa Loa (eye worm)	beta-lactamase	0.0072	0.0789	0.1321
Mycobacterium tuberculosis	Probable esterase LipL	0.0072	0.0789	0.0879
Schistosoma mansoni	lamin	0.0025	0.0157	0.0257
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.0285	0.0477
Echinococcus granulosus	sodium calcium exchanger	0.0422	0.5483	0.9175
Mycobacterium tuberculosis	Conserved protein	0.0072	0.0789	0.0879
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0025	0.0157	0.0263
Echinococcus multilocularis	lamin	0.0025	0.0157	0.0141
Echinococcus granulosus	pyruvate kinase	0.0035	0.0285	0.045
Mycobacterium leprae	Probable lipase LipE	0.0072	0.0789	1
Echinococcus multilocularis	musashi	0.0025	0.0157	0.0141
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.0285	0.0477
Loa Loa (eye worm)	intermediate filament protein	0.0025	0.0157	0.0263
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0058	0.0041
Schistosoma mansoni	sodium/calcium exchanger	0.0422	0.5483	1
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0058	0.0041
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0789	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0017	0.0028
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0094	0.1074	0.1798
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1649	0.2986
Toxoplasma gondii	ABC1 family protein	0.0072	0.0789	1
Echinococcus granulosus	pyruvate kinase	0.0018	0.0058	0.0069
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.1649	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0789	0.1321
Brugia malayi	intermediate filament protein	0.0025	0.0157	0.0263
Brugia malayi	beta-lactamase family protein	0.0072	0.0789	0.1321
Loa Loa (eye worm)	pyruvate kinase-PB	0.0024	0.0144	0.0241
Plasmodium falciparum	pyruvate kinase	0.0035	0.0285	1
Schistosoma mansoni	survival motor neuron protein	0.0094	0.1074	0.1935
Loa Loa (eye worm)	solute carrier family 8	0.0422	0.5483	0.9177
Brugia malayi	Sodium/calcium exchanger protein	0.0169	0.2084	0.3489
Echinococcus granulosus	lamin	0.0025	0.0157	0.0236
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.0789	0.9462
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.0789	0.0774
Brugia malayi	beta-lactamase	0.0072	0.0789	0.1321
Brugia malayi	Intermediate filament tail domain containing protein	0.0025	0.0157	0.0263
Mycobacterium ulcerans	beta-lactamase	0.0072	0.0789	1
Echinococcus granulosus	lamin dm0	0.0025	0.0157	0.0236
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0075	0.0818	1
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0075	0.0818	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.1649	0.2739
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.0445	0.0744
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0285	0.0477
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0789	0.9462
Onchocerca volvulus		0.0094	0.1074	1
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0285	0.0477
Onchocerca volvulus		0.0072	0.0789	0.689
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.0285	0.3104
Onchocerca volvulus		0.0072	0.0789	0.689
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.0789	0.9462
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0017	0.0028
Schistosoma mansoni	intermediate filament proteins	0.0025	0.0157	0.0257
Onchocerca volvulus		0.0072	0.0789	0.689
Schistosoma mansoni	pyruvate kinase	0.0018	0.0058	0.0075
Echinococcus granulosus	pyruvate kinase	0.0018	0.0058	0.0069
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0789	0.1413
Echinococcus multilocularis	lamin dm0	0.0025	0.0157	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0144	0.0241
Echinococcus granulosus	intermediate filament protein	0.0025	0.0157	0.0236
Trypanosoma brucei	hypothetical protein, conserved	0.0072	0.0789	1
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0187	0.017
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0285	0.0269
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0285	0.0477
Brugia malayi	hypothetical protein	0.0459	0.5975	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0789	0.9462
Echinococcus multilocularis	sodium calcium exchanger	0.0422	0.5483	0.5475
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0151	0.0253
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0072	0.0789	0.0879
Schistosoma mansoni	hypothetical protein	0.0094	0.1074	0.1935
Echinococcus granulosus	pyruvate kinase	0.0035	0.0285	0.045
Brugia malayi	beta-lactamase family protein	0.0072	0.0789	0.1321
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0462	0.6018	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 78 uM	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	25913115

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

ChEMBL: CHEMBL3423227

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1928416