Detailed information for compound 997046

Basic information

Technical information
  • TDR Targets ID: 997046
  • Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-di hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydr oxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16 ,17-octahydro-1H-cyclopenta[a]phenanthrene-3, 11-dione
  • MW: 500.667 | Formula: C30H44O6
  • H donors: 3 H acceptors: 6 LogP: 2.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CCC(=O)C2(C)C)C)C
  • InChi: 1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,27+,28-,29+,30+/m1/s1
  • InChiKey: KMFVVUWIGLRRLZ-NTLQYXAJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
  • (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxohex-3-enyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
  • (8S,9R,10R,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hex-3-enyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-quinone
  • (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxo-hept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2996 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0519 0.1593 0.2525
Loa Loa (eye worm) TOPoisomerase family member 0.0733 0.2318 1
Brugia malayi DNA topoisomerase III 0.0214 0.0557 0.2405
Brugia malayi hypothetical protein 0.0439 0.1323 0.5709
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0261 0.0718 0.0554
Giardia lamblia UDP-glucose 4-epimerase 0.0103 0.0182 0.0045
Echinococcus granulosus microtubule associated protein 2 0.0685 0.2155 0.9244
Schistosoma mansoni pyruvate dehydrogenase 0.0101 0.0173 0.0671
Brugia malayi DNA topoisomerase III beta-1 0.0214 0.0557 0.2405
Plasmodium falciparum heat shock protein 90 0.0127 0.0263 0.0092
Chlamydia trachomatis DNA topoisomerase I 0.0214 0.0557 0.0391
Onchocerca volvulus 0.0439 0.1323 0.435
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0519 0.1593 0.2518
Plasmodium falciparum DNA gyrase subunit B 0.2996 1 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0214 0.0557 0.069
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0101 0.0173 0.0671
Plasmodium vivax DNA topoisomerase II, putative 0.0733 0.2318 0.2182
Toxoplasma gondii heat shock protein 90, putative 0.0127 0.0263 0.0172
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1762 0.5811 1
Echinococcus granulosus heat shock protein 0.0127 0.0263 0.0444
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0124 0.0255 0.0257
Toxoplasma gondii heat shock protein HSP90 0.0127 0.0263 0.0172
Trypanosoma brucei DNA topoisomerase ii 0.1762 0.5811 1
Mycobacterium ulcerans DNA gyrase subunit B 0.2996 1 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0214 0.0557 0.2405
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0101 0.0173 0.0026
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2996 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0101 0.0173 0.001
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Schistosoma mansoni heat shock protein 0.0127 0.0263 0.1062
Loa Loa (eye worm) runx1 0.0055 0.0019 0.0083
Trypanosoma brucei DNA topoisomerase III, putative 0.0214 0.0557 0.0681
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0283 0.0793 0.063
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0101 0.0173 0.001
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0101 0.0173 0.0026
Plasmodium falciparum DNA topoisomerase 2 0.0733 0.2318 0.2182
Trichomonas vaginalis receptor histidine kinase, putative 0.0101 0.0173 0.0026
Brugia malayi Probable DNA topoisomerase II 0.0733 0.2318 1
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Leishmania major mitochondrial DNA topoisomerase II 0.1762 0.5811 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0733 0.2318 1
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0283 0.0793 0.1965
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0214 0.0557 0.2341
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trypanosoma cruzi heat shock protein 90, putative 0.0113 0.0217 0.0087
Plasmodium falciparum DNA topoisomerase 3, putative 0.0214 0.0557 0.0391
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0733 0.2318 1
Loa Loa (eye worm) hypothetical protein 0.0492 0.1501 0.6474
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0214 0.0557 0.2341
Echinococcus granulosus neuropeptide receptor A26 0.0464 0.1406 0.5761
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0733 0.2318 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0733 0.2318 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0261 0.0718 0.0554
Trichomonas vaginalis endoplasmin, putative 0.0114 0.022 0.0241
Plasmodium vivax DNA gyrase subunit B, putative 0.2996 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0733 0.2318 1
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0214 0.0557 0.1812
Loa Loa (eye worm) hypothetical protein 0.0439 0.1323 0.5709
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0101 0.0173 0.0026
Loa Loa (eye worm) hypothetical protein 0.0439 0.1323 0.5709
Trypanosoma cruzi Heat shock protein 83, putative 0.0127 0.0263 0.0169
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0733 0.2318 1
Plasmodium vivax DNA topoisomerase 3, putative 0.0214 0.0557 0.0391
Loa Loa (eye worm) DNA topoisomerase III 0.0214 0.0557 0.2405
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0261 0.0718 0.0992
Mycobacterium ulcerans DNA gyrase subunit A 0.0261 0.0718 0.0554
Plasmodium vivax heat shock protein 86, putative 0.0127 0.0263 0.0092
Leishmania major DNA topoisomerase 1A 0.0214 0.0557 0.0681
Plasmodium falciparum endoplasmin, putative 0.0114 0.022 0.0047
Schistosoma mansoni UDP-glucose 4-epimerase 0.0099 0.0168 0.0647
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Brugia malayi Endoplasmin precursor 0.0127 0.0263 0.1136
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.2996 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0519 0.1593 0.2518
Entamoeba histolytica heat shock protein 90, putative 0.0127 0.0263 0.0444
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0214 0.0557 0.1812
Leishmania major DNA topoisomerase III, putative 0.0214 0.0557 0.0681
Plasmodium vivax endoplasmin, putative 0.0127 0.0263 0.0092
Trypanosoma brucei UDP-galactose 4-epimerase 0.0103 0.0182 0.0014
Trypanosoma brucei DNA topoisomerase IA, putative 0.0214 0.0557 0.0681
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0214 0.0557 0.1812
Echinococcus granulosus neuropeptide s receptor 0.0464 0.1406 0.5761
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0101 0.0173 0.001
Entamoeba histolytica heat shock protein 90, putative 0.0127 0.0263 0.0444
Schistosoma mansoni microtubule-associated protein tau 0.0685 0.2155 0.9293
Brugia malayi GRF zinc finger family protein 0.0214 0.0557 0.2405
Trypanosoma cruzi heat shock protein 85, putative 0.0127 0.0263 0.0169
Giardia lamblia DNA topoisomerase III 0.0214 0.0557 0.2129
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Trypanosoma brucei Heat shock protein 83, putative 0.0127 0.0263 0.016
Treponema pallidum DNA topoisomerase I (topA) 0.0214 0.0557 0.0391
Schistosoma mansoni endoplasmin 0.0127 0.0263 0.1062
Trypanosoma cruzi heat shock protein 90, putative 0.0127 0.0263 0.0169
Leishmania major udp-glc 4-epimerase, putative 0.0103 0.0182 0.0014
Trichomonas vaginalis receptor histidine kinase, putative 0.0101 0.0173 0.0026
Leishmania major DNA topoisomerase ii 0.0519 0.1593 0.2518
Mycobacterium ulcerans DNA topoisomerase I 0.0214 0.0557 0.0391
Loa Loa (eye worm) endoplasmin 0.0127 0.0263 0.1136
Loa Loa (eye worm) hypothetical protein 0.0101 0.0173 0.0748
Echinococcus multilocularis microtubule associated protein 2 0.0685 0.2155 0.9293
Giardia lamblia Heat shock protein HSP 90-alpha 0.0127 0.0263 0.0499
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0283 0.0793 0.063
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0733 0.2318 1
Brugia malayi heat shock protein 90 0.0127 0.0263 0.1136
Trichomonas vaginalis sensor histidine kinase, putative 0.0101 0.0173 0.0026
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0214 0.0557 0.1812
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Chlamydia trachomatis DNA gyrase subunit A 0.0261 0.0718 0.0554
Entamoeba histolytica DNA topoisomerase III, putative 0.0214 0.0557 0.1812
Plasmodium falciparum DNA gyrase subunit A 0.0261 0.0718 0.0554
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0283 0.0793 0.063
Schistosoma mansoni endoplasmin 0.0127 0.0263 0.1062
Trypanosoma cruzi DNA topoisomerase II, putative 0.0519 0.1593 0.2525
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0214 0.0557 0.0391
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Treponema pallidum hypothetical protein 0.0283 0.0793 0.063
Brugia malayi UDP galactose 4'-epimerase 0.0099 0.0168 0.0724
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Toxoplasma gondii DNA topoisomerase 2, putative 0.0733 0.2318 0.3873
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Loa Loa (eye worm) heat shock protein 90 0.0127 0.0263 0.1136
Chlamydia trachomatis DNA gyrase subunit B 0.1967 0.6507 0.6446
Echinococcus multilocularis heat shock protein 0.0127 0.0263 0.1062
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0214 0.0557 0.0702
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0101 0.0173 0.001
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0214 0.0557 0.2341
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Trypanosoma brucei heat shock protein 90, putative 0.0127 0.0263 0.016
Entamoeba histolytica DNA topoisomerase III, putative 0.0214 0.0557 0.1812
Echinococcus multilocularis neuropeptide receptor A26 0.0464 0.1406 0.6035
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0283 0.0793 0.063
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0214 0.0557 0.069
Trypanosoma brucei DNA topoisomerase III, putative 0.0214 0.0557 0.0681
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0733 0.2318 1
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0101 0.0173 0.0671
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Schistosoma mansoni heat shock protein 0.0127 0.0263 0.1062
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016
Loa Loa (eye worm) hypothetical protein 0.0492 0.1501 0.6474
Trypanosoma brucei heat shock protein 90, putative 0.0127 0.0263 0.016
Trypanosoma cruzi heat shock protein 85, putative 0.0127 0.0263 0.0169
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1762 0.5811 1
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trichomonas vaginalis heat shock protein, putative 0.0114 0.022 0.0241
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0101 0.0173 0.0026
Toxoplasma gondii DNA topoisomerase family protein 0.0214 0.0557 0.0702
Echinococcus multilocularis neuropeptide s receptor 0.0464 0.1406 0.6035
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1029 0.3325 1
Trypanosoma cruzi heat shock protein 85, putative 0.0127 0.0263 0.0169
Brugia malayi kinase, mitochondrial precursor 0.0101 0.0173 0.0748
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Echinococcus multilocularis rho GTPase activating protein 20 0.0214 0.0557 0.2341
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0261 0.0718 0.0554
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0101 0.0173 0.0026
Leishmania major DNA topoisomerase III, putative 0.0214 0.0557 0.0681
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0214 0.0557 0.069
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0214 0.0557 0.1218
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1735 0.5719 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.0214 0.0557 0.069
Schistosoma mansoni DNA topoisomerase II 0.0733 0.2318 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0733 0.2318 1
Leishmania major heat shock protein 83-1 0.0127 0.0263 0.016
Trypanosoma cruzi DNA topoisomerase III, putative 0.0214 0.0557 0.069
Echinococcus multilocularis heat shock protein 90 0.0127 0.0263 0.1062
Giardia lamblia DNA topoisomerase II 0.0632 0.1977 1
Echinococcus multilocularis UDP glucose 4 epimerase 0.0099 0.0168 0.0647
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0101 0.0173 0.0026
Echinococcus granulosus heat shock protein 90 0.0127 0.0263 0.0444
Plasmodium vivax DNA gyrase subunit A, putative 0.0261 0.0718 0.0554
Giardia lamblia DNA topoisomerase III 0.0214 0.0557 0.2129
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0099 0.0168 0.0724
Trichomonas vaginalis heat shock protein, putative 0.0127 0.0263 0.0444
Trypanosoma brucei heat shock protein, putative 0.0127 0.0263 0.016

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.032 uM Cytotoxicity against human H460 cells ChEMBL. 14640532
GI50 (functional) = 0.041 uM Cytotoxicity against human MCF7 cells ChEMBL. 14640532
GI50 (functional) = 0.21 uM Cytotoxicity against human SF268 cells ChEMBL. 14640532

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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