Detailed information for compound 422384

Basic information

Technical information
  • TDR Targets ID: 422384
  • Name: [(3aR,4R,5R,6R,10R,11R,11aS)-5,10-dihydroxy-6 ,10-dimethyl-3-methylidene-11-(2-methylpropan oyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahyd rocyclodeca[b]furan-4-yl] 2-methylpropanoate
  • MW: 454.511 | Formula: C23H34O9
  • H donors: 2 H acceptors: 6 LogP: 2.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)O[C@H]1[C@H](O)[C@H](C)CCC(=O)[C@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)OC(=O)C(C)C)(C)O
  • InChi: 1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)14(24)9-8-12(5)16(17)25/h10-12,15-19,25,29H,6,8-9H2,1-5,7H3/t12-,15-,16-,17-,18+,19-,23+/m1/s1
  • InChiKey: WTBKTSVQJQEIHA-DQWWWAKVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(3aR,4R,5R,6R,10R,11R,11aS)-5,10-dihydroxy-6,10-dimethyl-3-methylene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
  • 2-methylpropanoic acid [(3aR,4R,5R,6R,10R,11R,11aS)-5,10-dihydroxy-6,10-dimethyl-3-methylene-11-(2-methyl-1-oxopropoxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] ester
  • 2-methylpropionic acid [(3aR,4R,5R,6R,10R,11R,11aS)-5,10-dihydroxy-11-isobutyryloxy-2,9-diketo-6,10-dimethyl-3-methylene-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] ester
  • 2-methylpropionic acid [(3aR,4R,5R,6R,10R,11R,11aS)-5,10-dihydroxy-11-isobutyryloxy-2,9-diketo-6,10-dimethyl-3-methylene-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[d]furan-4-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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0327 1
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0022 0.009 0.0135
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0192 0.0192
Echinococcus multilocularis microtubule associated protein 2 0.0682 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0271 0.0641
Loa Loa (eye worm) glutathione reductase 0.0037 0.0327 0.0773
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0505 0.1194
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0045 0.0045
Onchocerca volvulus 0.0234 0.3279 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.1046 0.298
Mycobacterium ulcerans L-lysine aminotransferase 0.0242 0.3404 1
Plasmodium falciparum ornithine aminotransferase 0.0022 0.009 0.1605
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0327 0.084
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0327 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.2853 0.6738
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0022 0.009 0.014
Schistosoma mansoni ap endonuclease 0.0019 0.0045 0.0045
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.009 1
Mycobacterium tuberculosis Probable aminotransferase 0.0022 0.009 0.0135
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.009 0.0135
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0505 0.1194
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.1046 0.298
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.1189 0.3405
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.1046 0.298
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0045 0.0045
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0209 0.0209
Plasmodium falciparum glutathione reductase 0.0037 0.0327 1
Trichomonas vaginalis set domain proteins, putative 0.0234 0.3279 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0085 0.1046 0.87
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0242 0.3404 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0022 0.009 0.0135
Schistosoma mansoni ap endonuclease 0.0019 0.0045 0.0045
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0209 0.0209
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0045 0.5
Brugia malayi NNMT/PNMT/TEMT family protein 0.0298 0.4233 1
Leishmania major trypanothione reductase 0.0037 0.0327 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0209 0.0209
Schistosoma mansoni microtubule-associated protein tau 0.0682 1 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0209 0.0209
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.1046 0.298
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0242 0.3404 0.804
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0045 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0327 0.0773
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Echinococcus granulosus Aminotransferase class III 0.0022 0.009 0.009
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0022 0.009 0.0135
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0298 0.4233 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0209 0.0493
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.0298 0.4233 1
Brugia malayi Thioredoxin reductase 0.0037 0.0327 0.0773
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0022 0.009 0.1605
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.1046 0.298
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0045 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0045 0.0106
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0022 0.009 0.0135
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0022 0.009 0.0135
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0022 0.009 0.0135
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.1189 0.3405
Plasmodium falciparum thioredoxin reductase 0.0037 0.0327 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0209 0.5807
Loa Loa (eye worm) hypothetical protein 0.0029 0.0209 0.0493
Echinococcus multilocularis Aminotransferase class III 0.0022 0.009 0.009
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.009 0.009
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0022 0.009 0.0135
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.1189 1
Echinococcus granulosus ornithine aminotransferase 0.0022 0.009 0.009
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0209 0.5807
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0045 0.0106
Plasmodium vivax ornithine aminotransferase, putative 0.0022 0.009 0.1605
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0335 0.0335
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0022 0.009 0.0135
Trypanosoma brucei trypanothione reductase 0.0037 0.0327 1
Plasmodium vivax glutathione reductase, putative 0.0037 0.0327 1
Toxoplasma gondii thioredoxin reductase 0.0037 0.0327 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0209 0.0209
Schistosoma mansoni hypothetical protein 0.0034 0.0271 0.0271
Mycobacterium tuberculosis Probable reductase 0.0085 0.1046 0.298
Mycobacterium ulcerans hypothetical protein 0.0022 0.009 0.0135
Brugia malayi Pre-SET motif family protein 0.0206 0.2853 0.6738
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.009 0.5
Mycobacterium ulcerans acetylornithine aminotransferase 0.0022 0.009 0.0135
Loa Loa (eye worm) hypothetical protein 0.0034 0.0271 0.0641
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.009 0.009
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.1189 0.3405
Loa Loa (eye worm) hypothetical protein 0.0298 0.4233 1
Brugia malayi glutathione reductase 0.0037 0.0327 0.0773
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0049 0.0505 0.1194
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0505 0.1194

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 3.2 ug ml-1 Cytotoxicity against human HL60 cells after 48 hrs ChEMBL. 17432904
IC50 (ADMET) = 3.2 ug ml-1 Cytotoxicity against human HL60 cells after 48 hrs ChEMBL. 17432904
IC50 (ADMET) = 33.5 ug ml-1 Cytotoxicity against human SMMC7721 cells after 48 hrs ChEMBL. 17432904
IC50 (ADMET) = 42.3 ug ml-1 Cytotoxicity against human L02 cells after 48 hrs ChEMBL. 17432904

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17432904

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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