Detailed information for compound 543742

Basic information

Technical information
  • TDR Targets ID: 543742
  • Name: [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4, 5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetox y-4a-(acetoxymethyl)-7,8-dimethyl-spiro[decal in-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • MW: 536.654 | Formula: C29H44O9
  • H donors: 0 H acceptors: 3 LogP: 3.83 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H](C(=O)O[C@@H]1CCC2([C@]3([C@H]1[C@@](C)(C1C[C@@H]4[C@H](O1)OCC4)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)C
  • InChi: 1S/C29H44O9/c1-7-16(2)25(32)37-21-8-10-28(14-35-28)29(15-34-18(4)30)23(36-19(5)31)12-17(3)27(6,24(21)29)22-13-20-9-11-33-26(20)38-22/h16-17,20-24,26H,7-15H2,1-6H3/t16-,17+,20+,21+,22?,23-,24+,26-,27+,28?,29+/m0/s1
  • InChiKey: LVCGFOUBGCCIHG-NVBYUWJMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-methylbutanoic acid [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetoxy-4a-(acetoxymethyl)-7,8-dimethyl-1-spiro[decalin-4,2'-oxirane]yl] ester
  • [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • (2S)-2-methylbutyric acid [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetoxy-4a-(acetoxymethyl)-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] ester
  • [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • ajugavensin A
  • [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-2-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-2-yl]-5-acetoxy-4a-(acetoxymethyl)-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • (2S)-2-methylbutanoic acid [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-2-yl]-5-acetoxy-4a-(acetoxymethyl)-7,8-dimethyl-1-spiro[decalin-4,2'-oxirane]yl] ester
  • (2S)-2-methylbutyric acid [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-2-yl]-5-acetoxy-4a-(acetoxymethyl)-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] ester
  • [(1R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[5,4-b]furan-2-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
  • 140400-73-3

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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0394 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.2284 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0394 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0088 0.0387
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0169 0.0741
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0195
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0394 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0394 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0394 0.1775
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0169 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0006 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0088 0.0387
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0169 0.4294
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0169 0.4294
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0394 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0088 0.0387
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0169 0.0762
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0169 0.0762
Schistosoma mansoni inositol monophosphatase 0.0041 0.0394 1
Leishmania major cytochrome p450-like protein 0.0013 0.0088 0.2244
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0394 1
Schistosoma mansoni ap endonuclease 0.0021 0.0169 0.4294
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0334 0.3713 1
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0088 0.0387
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0088 0.2244
Toxoplasma gondii exonuclease III APE 0.0021 0.0169 0.4294
Brugia malayi Inositol-1 0.0041 0.0394 0.1725
Schistosoma mansoni inositol monophosphatase 0.0041 0.0394 1
Brugia malayi Cytochrome P450 family protein 0.0013 0.0088 0.0387
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0394 0.0394
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0169 0.0223
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0169 0.0741
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0334 0.3713 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0346 0.0499
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0169 0.4294
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0394 0.0843
Trypanosoma brucei cytochrome P450, putative 0.0013 0.0088 0.2244
Loa Loa (eye worm) inositol-1 0.0041 0.0394 0.1725
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0169 0.4294
Treponema pallidum hypothetical protein 0.0334 0.3713 1
Schistosoma mansoni ap endonuclease 0.0021 0.0169 0.4294
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0394 1
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0334 0.3713 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0334 0.3713 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0208 0.2284 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0006 0 0.5
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0334 0.3713 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0394 1
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0088 0.2244
Trichomonas vaginalis conserved hypothetical protein 0.0202 0.2219 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0394 0.1775
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0169 0.0169
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0169 0.4294
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0394 0.1775

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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