Detailed information for compound 949045

Basic information

Technical information
  • TDR Targets ID: 949045
  • Name: (2R,3R,4R,5R,6S)-2-[[(1R,3R,5S,8S,9S,10S,13S, 14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy- 6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R ,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2 -yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tet radecahydro-1H-cyclopenta[a]phenanthren-16-yl ]oxy]-6-methyloxane-3,4,5-triol
  • MW: 726.934 | Formula: C39H66O12
  • H donors: 8 H acceptors: 8 LogP: 3.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=CC[C@@H]([C@H]([C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](C[C@@H](C2)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C)O)C
  • InChi: 1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8,18-37,40-47H,9-16H2,1-7H3/t18-,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+/m1/s1
  • InChiKey: BAWUURNLFXGLTO-FIHIGEQISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,3R,4R,5R,6S)-2-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hex-4-enyl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol
  • (2R,3R,4R,5R,6S)-2-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(1S,2S)-2-hydroxy-1,5-dimethylhex-4-enyl]-10,13-dimethyl-1-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyltetrahydropyran-3,4,5-triol
  • (2R,3R,4R,5R,6S)-2-[[(1R,3R,5S,8S,9S,10S,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methyl-hept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyl-oxane-3,4,5-triol

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
Onchocerca volvulus Bile acid receptor homolog 0.0088 0.364 1
Schistosoma mansoni nuclear hormone receptor 0.0042 0.0387 0.0387
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0097 0.4214 0.3981
Echinococcus multilocularis FTZ F1 alpha 0.0088 0.364 0.3384
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0088 0.364 0.3384
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0088 0.364 0.364
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0047 0.0736 0.1429
Schistosoma mansoni nuclear receptor nhr-48 0.0042 0.0387 0.0387
Schistosoma mansoni hypothetical protein 0.018 1 1
Brugia malayi nuclear receptor NHR-88 0.0088 0.364 0.8638
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0088 0.364 0.3384
Brugia malayi photoreceptor-specific nuclear receptor 0.0088 0.364 0.8638
Loa Loa (eye worm) nuclear receptor NHR-67 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0047 0.0736 0.1429
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Brugia malayi nuclear hormone receptor family member nhr-6 0.0042 0.0387 0.0919
Echinococcus granulosus ecdysone induced protein 78C 0.0088 0.364 0.3384
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.0736 0.1745
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0042 0.0387 0.0387
Brugia malayi hypothetical protein 0.0047 0.0736 0.1745
Echinococcus multilocularis geminin 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Brugia malayi nuclear receptor RXR 0.0047 0.0736 0.1745
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0088 0.364 0.7073
Schistosoma mansoni hypothetical protein 0.018 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0042 0.0387 0.0919
Loa Loa (eye worm) hypothetical protein 0.011 0.5147 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0097 0.4214 0.8187
Loa Loa (eye worm) hypothetical protein 0.0053 0.1165 0.2264
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0088 0.364 0.3384
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0088 0.364 0.364
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0088 0.364 0.8638
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0088 0.364 0.7073
Brugia malayi nuclear receptor RXR 0.0042 0.0387 0.0919
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0088 0.364 0.3384
Brugia malayi hypothetical protein 0.0042 0.0387 0.0919
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.011 0.5147 0.4951
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0088 0.364 0.8638
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0097 0.4214 0.3981
Schistosoma mansoni nuclear receptor 0.0042 0.0387 0.0387
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0088 0.364 0.3384
Schistosoma mansoni zinc finger protein 0.0042 0.0387 0.0387
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0088 0.364 0.8638
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0088 0.364 0.8638
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0047 0.0736 0.1429
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0088 0.364 0.3384
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0088 0.364 0.3384
Schistosoma mansoni thyroid hormone receptor 0.0088 0.364 0.364
Onchocerca volvulus Protein ultraspiracle homolog 0.0088 0.364 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Brugia malayi ecdysteroid receptor 0.0088 0.364 0.8638
Brugia malayi nuclear receptor NHR-67 0.0042 0.0387 0.0919
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0042 0.0387 0.0387
Schistosoma mansoni RAR-like nuclear receptor 0.0088 0.364 0.364
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor-like 1 0.0088 0.364 0.8638
Brugia malayi tailless protein 0.0042 0.0387 0.0919
Brugia malayi hypothetical protein 0.0047 0.0736 0.1745
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0088 0.364 0.8638
Brugia malayi conserved hypotetical protein 0.0042 0.0387 0.0919
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.011 0.5147 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0088 0.364 0.8638
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0088 0.364 0.3384
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0047 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi hypothetical protein 0.0042 0.0387 0.0919
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0088 0.364 0.8638
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0088 0.364 0.364
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0088 0.364 0.7073
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor E75 0.0042 0.0387 0.0919
Brugia malayi Nuclear hormone receptor E75 0.0042 0.0387 0.0919
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0088 0.364 0.7073
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0088 0.364 0.3384
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0088 0.364 0.364
Brugia malayi steroid hormone receptor 0.0088 0.364 0.8638
Schistosoma mansoni nuclear receptor 0.0042 0.0387 0.0387
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.011 0.5147 0.4951
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1165 0.2765
Echinococcus multilocularis thyroid hormone receptor alpha 0.0088 0.364 0.3384
Loa Loa (eye worm) steroid hormone receptor 0.0088 0.364 0.7073
Schistosoma mansoni thyroid hormone receptor 0.0088 0.364 0.364
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0047 0.0736 0.0736
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0088 0.364 0.8638
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.011 0.5147 0.4951
Brugia malayi orphan nuclear receptor NR2E1 0.0042 0.0387 0.0919
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1165 0.2765
Loa Loa (eye worm) hypothetical protein 0.0047 0.0736 0.1429
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0088 0.364 0.3384
Schistosoma mansoni nuclear hormone receptor 0.0042 0.0387 0.0387
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0042 0.0387 0.0919
Loa Loa (eye worm) DR-78 0.0042 0.0387 0.0752
Onchocerca volvulus 0.0088 0.364 1
Brugia malayi nuclear receptor NHR-88 0.0042 0.0387 0.0919
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0088 0.364 0.3384
Loa Loa (eye worm) hypothetical protein 0.0047 0.0736 0.1429
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi ecdysone receptor 0.0042 0.0387 0.0919
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0088 0.364 0.8638
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0088 0.364 0.3384
Brugia malayi nuclear hormone receptor 0.0042 0.0387 0.0919
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1165 0.2264
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0088 0.364 0.364
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0088 0.364 0.8638
Schistosoma mansoni coup transcription factor 0.0088 0.364 0.364
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0047 0.0736 0.0362
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Brugia malayi Nuclear hormone receptor-like 1 0.0047 0.0736 0.1745
Schistosoma mansoni retinoic acid receptor RXR 0.0088 0.364 0.364
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0047 0.0736 0.0362
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0088 0.364 0.7073
Brugia malayi Steroid receptor seven-up type 2 0.0088 0.364 0.8638
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Loa Loa (eye worm) nuclear hormone receptor 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0097 0.4214 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.011 0.5147 0.4951
Schistosoma mansoni nuclear hormone receptor 0.0088 0.364 0.364
Schistosoma mansoni steroid hormone receptor ad4bp 0.0088 0.364 0.364
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.011 0.5147 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0088 0.364 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0088 0.364 0.8638
Echinococcus granulosus FTZ F1 alpha 0.0088 0.364 0.3384
Brugia malayi nuclear hormone receptor 0.0088 0.364 0.8638
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0088 0.364 0.364
Loa Loa (eye worm) hypothetical protein 0.0042 0.0387 0.0752
Loa Loa (eye worm) hypothetical protein 0.0047 0.0736 0.1429
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.011 0.5147 0.5147
Echinococcus multilocularis ecdysone induced protein 78C 0.0088 0.364 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0088 0.364 0.8638
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Loa Loa (eye worm) hypothetical protein 0.0088 0.364 0.7073
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0088 0.364 0.8638
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0088 0.364 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 ug ml-1 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 15497941
IC50 (functional) > 100 ug ml-1 Cytotoxicity against human HSC2 cells after 24 hrs by MTT assay ChEMBL. 15497941

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15497941

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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