Detailed information for compound 948691

Basic information

Technical information
  • TDR Targets ID: 948691
  • Name: (2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-12-hyd roxy-3-(3-hydroxy-3-oxopropanoyl)oxy-4,4,10,1 3,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-dec ahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-m ethyl-3-methylideneheptanoic acid
  • MW: 572.772 | Formula: C34H52O7
  • H donors: 3 H acceptors: 6 LogP: 7.46 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@@H](C(=O)O)C)C)C)C
  • InChi: 1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/t20-,21+,22-,25+,26+,27-,32-,33+,34+/m1/s1
  • InChiKey: HMOMGSPWDYKCAH-JJPOTAKPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-3-(3-hydroxy-3-oxo-propanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylene-heptanoic acid
  • (2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-3-(3-hydroxy-1,3-dioxopropoxy)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methyleneheptanoic acid
  • 3-[[(3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(1R)-4-[(1S)-2-hydroxy-2-keto-1-methyl-ethyl]-1-methyl-pent-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-keto-propionic acid
  • (2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-3-(3-hydroxy-3-oxo-propanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-heptanoic acid

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
Schistosoma mansoni hypothetical protein 0.0034 0.0104 0.0104
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0034 0.0104 0.0039
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1
Schistosoma mansoni endonuclease related 0.0131 0.2297 0.2297
Loa Loa (eye worm) hypothetical protein 0.0034 0.0104 0.0019
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0099 0.1565 0.1565
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0183 0.3493 0.6017
Loa Loa (eye worm) hypothetical protein 0.0218 0.4271 0.4222
Schistosoma mansoni hypothetical protein 0.0033 0.0085 0.0085
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 0.7357
Loa Loa (eye worm) hypothetical protein 0.0034 0.0104 0.0019
Schistosoma mansoni hypothetical protein 0.0034 0.0104 0.0104
Loa Loa (eye worm) CBP-B 0.0068 0.0881 0.0803
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0218 0.4271 0.4271
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0033 0.0085 0.0371
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0033 0.0085 0.0371
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 0.7357
Onchocerca volvulus 0.0218 0.4271 0.4211
Echinococcus granulosus protein arginine N methyltransferase 7 0.0033 0.0085 0.0147
Echinococcus multilocularis CREB binding protein 0.0068 0.0862 0.2018
Leishmania major endonuclease G, putative 0.0131 0.2297 1
Schistosoma mansoni hypothetical protein 0.0034 0.0104 0.0104
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0033 0.0085 1
Brugia malayi hypothetical protein 0.0063 0.0759 0.068
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0034 0.0104 0.0243
Brugia malayi TAZ zinc finger family protein 0.0099 0.1565 0.1493
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0218 0.4271 0.4222
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0063 0.0759 0.1407
Schistosoma mansoni hypothetical protein 0.047 1 1
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0285 0.5805 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0104 0.0243
Brugia malayi hypothetical protein 0.0034 0.0104 0.0019
Schistosoma mansoni CREB-binding protein 2 0.0099 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.0218 0.4271 0.4222
Schistosoma mansoni protein arginine n-methyltransferase 0.0033 0.0085 0.0085
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0218 0.4271 0.4271
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 0.7357
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.003 0 0.5
Echinococcus granulosus ectonucleotide 0.0183 0.3493 0.6017
Trypanosoma cruzi endonuclease G, putative 0.0131 0.2297 1
Trypanosoma cruzi endonuclease G, putative 0.0131 0.2297 1
Trypanosoma brucei RNA helicase, putative 0.0244 0.4876 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0104 0.0019
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0034 0.0104 0.5
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0033 0.0085 0.02
Echinococcus granulosus Endonuclease G 0.0131 0.2297 0.3956
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0034 0.0104 0.0019
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0063 0.0759 0.3047
Brugia malayi AEL166Cp 0.0034 0.0104 0.0019
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0183 0.3493 0.8179
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0034 0.0104 0.0276
Onchocerca volvulus 0.047 1 1
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0034 0.0104 0.0179
Trypanosoma brucei endonuclease G, putative 0.0131 0.2297 0.4616
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 0.7357
Leishmania major ethanolamine phosphotransferase, putative 0.0034 0.0104 0.0452
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0131 0.2297 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0033 0.0085 1
Echinococcus multilocularis ectonucleotide 0.0183 0.3493 0.8179
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.0104 0.0104
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0034 0.0104 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0131 0.2297 1
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0033 0.0085 0.0147
Mycobacterium leprae hypothetical protein 0.0034 0.0104 0.5
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0063 0.0759 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.3493 0.3437
Echinococcus multilocularis transferase 0.0034 0.0104 0.0243
Brugia malayi hypothetical protein 0.0034 0.0104 0.0019
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 0.7357
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0033 0.0085 0.0371
Onchocerca volvulus 0.0218 0.4271 0.4211
Leishmania major arginine N-methyltransferase, type I 0.0033 0.0085 0.0371
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0033 0.0085 0.02
Echinococcus granulosus transferase 0.0034 0.0104 0.0179
Schistosoma mansoni hypothetical protein 0.0034 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0218 0.4271 0.4222
Toxoplasma gondii bicoid-interacting protein BIN3 0.0033 0.0085 0.0371
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0131 0.2297 1
Echinococcus granulosus CREB binding protein 0.0061 0.0707 0.1218
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0104 0.0179
Schistosoma mansoni hypothetical protein 0.0244 0.4876 0.4876
Mycobacterium ulcerans hypothetical protein 0.0034 0.0104 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0218 0.4271 0.4271
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0034 0.0104 0.0019
Loa Loa (eye worm) hypothetical protein 0.0046 0.0377 0.0295
Entamoeba histolytica hypothetical protein 0.0063 0.0759 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0131 0.2297 0.223
Echinococcus granulosus methyltransferase protein 5 0.0033 0.0085 0.0147
Loa Loa (eye worm) hypothetical protein 0.0034 0.0104 0.0019
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1
Echinococcus granulosus CREB binding protein 0.0099 0.1565 0.2697
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0034 0.0104 0.0243
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0218 0.4271 0.4271
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0033 0.0085 1
Trypanosoma brucei endonuclease G, putative 0.0131 0.2297 0.4616
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0063 0.0759 0.3047
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.047 1 1
Trypanosoma brucei endonuclease G, putative 0.0131 0.2297 0.4616
Echinococcus multilocularis Endonuclease G 0.0131 0.2297 0.5378
Loa Loa (eye worm) hypothetical protein 0.0063 0.0759 0.068
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0034 0.0104 0.0243
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0034 0.0104 0.0276
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0104 0.0243
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0131 0.2297 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0218 0.4271 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 65 % Antiinflammatory activity in mouse assessed as inhibition of TPA-induced ear edema at 400 nmol ChEMBL. 12932134

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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