Detailed information for compound 503761

Basic information

Technical information
  • TDR Targets ID: 503761
  • Name: (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[( E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,1 3,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-tr ihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7 ,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[ a]phenanthrene-9-carbaldehyde
  • MW: 662.893 | Formula: C38H62O9
  • H donors: 4 H acceptors: 5 LogP: 4.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@@]1(C)CC3)[C@@H](C/C=C/C(OC)(C)C)C)C=O)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C38H62O9/c1-22(11-10-15-34(2,3)45-9)23-14-16-37(7)32-26(44-8)19-25-24(38(32,21-40)18-17-36(23,37)6)12-13-28(35(25,4)5)47-33-31(43)30(42)29(41)27(20-39)46-33/h10,15,19,21-24,26-33,39,41-43H,11-14,16-18,20H2,1-9H3/b15-10+/t22-,23-,24-,26+,27-,28+,29-,30+,31-,32+,33+,36-,37+,38-/m1/s1
  • InChiKey: CHJLMGVNNACJNJ-ZEKNHKQRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,1R)-5-methoxy-1,5-dimethyl-hex-3-enyl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
  • (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,1R)-5-methoxy-1,5-dimethylhex-3-enyl]-4,4,13,14-tetramethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carboxaldehyde
  • (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methyl-hept-4-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
  • (3S,7S,8S,9R,10R,13R,14S,17R)-7-methoxy-17-[(E,1R)-5-methoxy-1,5-dimethyl-hex-3-enyl]-4,4,13,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0057 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0057 1 1
Schistosoma mansoni hypothetical protein 0.002 0.2051 0.2051
Loa Loa (eye worm) hypothetical protein 0.0011 0.0086 0.0224
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0021 0.2249 1
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.2051 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0057 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0021 0.2249 0.2221
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.2051 0.2022
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.2249 0.2182
Schistosoma mansoni DNA helicase recq5 0.0021 0.2249 0.2249
Echinococcus multilocularis RUN 0.002 0.2051 0.2022
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.2051 0.2022
Schistosoma mansoni rab6-interacting 0.002 0.2051 0.2051
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0011 0.0086 0.0417
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.2249 1
Schistosoma mansoni DNA helicase recq1 0.0021 0.2249 0.2249
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0036 0.0036
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0036 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0057 1 1
Schistosoma mansoni rab6-interacting 0.002 0.2051 0.2051
Schistosoma mansoni blooms syndrome DNA helicase 0.0011 0.0086 0.0086
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0021 0.2249 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.9636 0.9634
Brugia malayi hypothetical protein 0.002 0.2051 0.9104
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0036 0.0036
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0057 1 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.2051 0.2022
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0021 0.2249 0.2221
Schistosoma mansoni nuclear hormone receptor 0.001 0.0036 0.0036
Onchocerca volvulus 0.002 0.2051 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.2249 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0036 0.0036
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0021 0.2249 0.2221
Loa Loa (eye worm) RecQ helicase 0.0021 0.2249 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.2249 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0086 0.0224
Loa Loa (eye worm) hypothetical protein 0.002 0.2051 0.9104
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.2051 0.2022
Schistosoma mansoni coup transcription factor 0.001 0.0036 0.0036
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0036 0.0036
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.2051 0.2022
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0036 0.0036
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0036 0.0036
Giardia lamblia Rrm3p helicase 0.0057 1 1
Echinococcus multilocularis bloom syndrome protein 0.0021 0.2249 0.2221
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0086 0.0381
Echinococcus granulosus RUN 0.002 0.2051 0.2022
Schistosoma mansoni polycystin 1-related 0.002 0.2051 0.2051
Loa Loa (eye worm) hypothetical protein 0.0021 0.2249 1
Schistosoma mansoni lipoxygenase 0.0055 0.9636 0.9636
Brugia malayi Doublecortin family protein 0.002 0.2051 0.9104
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.0036
Schistosoma mansoni lipoxygenase 0.002 0.2051 0.2051
Entamoeba histolytica DNA repair and recombination protein, putative 0.0057 1 1
Entamoeba histolytica recQ family helicase, putative 0.0021 0.2249 0.2249
Entamoeba histolytica hypothetical protein, conserved 0.0057 1 1
Treponema pallidum ATP-dependent DNA helicase 0.0011 0.0086 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0057 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0036 0.0036
Entamoeba histolytica recQ family DNA helicase 0.0011 0.0086 0.0086
Loa Loa (eye worm) doublecortin family protein 0.002 0.2051 0.9104
Echinococcus granulosus bloom syndrome protein 0.0021 0.2249 0.2221
Onchocerca volvulus 0.002 0.2051 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.2249 1
Brugia malayi hypothetical protein 0.002 0.2051 0.9104
Loa Loa (eye worm) hypothetical protein 0.002 0.2051 0.9104
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.2249 1
Schistosoma mansoni loxhd1 0.002 0.2051 0.2051
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.9636 0.9634
Schistosoma mansoni hypothetical protein 0.0057 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0057 1 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0021 0.2249 0.2221
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0057 1 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0036 0.0036
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.2249 1
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.2051 0.2022
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0036 0.0036
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0057 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 70 % Cytotoxicity against human Raji cells assessed as cell viability at 1000 mol ratio/TPA relative to control ChEMBL. 17685651
Activity (ADMET) = 70 % Cytotoxicity against human Raji cells assessed as cell viability at 1000 mol ratio/TPA relative to control ChEMBL. 17685651
Inhibition (binding) = 15.3 % Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 1000 mol ratio/TPA relative to control ChEMBL. 17685651
Inhibition (binding) = 38.5 % Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 500 mol ratio/TPA relative to control ChEMBL. 17685651
Inhibition (binding) = 82.5 % Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 100 mol ratio/TPA relative to control ChEMBL. 17685651
Inhibition (binding) = 100 % Inhibition of TPA-induced Epstein-Barr virus early antigen in Raji cells at 10 mol ratio/TPA relative to control ChEMBL. 17685651

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

1 literature reference was collected for this gene.

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