Detailed information for compound 1942049

Basic information

Technical information
  • TDR Targets ID: 1942049
  • Name: (2S,3R,5R,9S,10S,13R,14S,17S)-2,3,9,14-tetrah ydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihy droxy-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15 ,16,17-decahydrocyclopenta[a]phenanthren-6-on e
  • MW: 496.633 | Formula: C27H44O8
  • H donors: 7 H acceptors: 8 LogP: -0.81 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@]2(O)CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
  • InChi: 1S/C27H44O8/c1-22(2,32)8-7-21(31)25(5,33)19-6-9-26(34)20-13-16(28)15-12-17(29)18(30)14-24(15,4)27(20,35)11-10-23(19,26)3/h13,15,17-19,21,29-35H,6-12,14H2,1-5H3/t15-,17+,18-,19-,21+,23+,24-,25+,26+,27+/m0/s1
  • InChiKey: AHHRNGCAWAPZKG-GLRNUJIGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,3R,5R,9S,10S,13R,14S,17S)-2,3,9,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
  • (2S,3R,5R,9S,10S,13R,14S,17S)-2,3,9,14-tetrahydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethylhexyl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
  • (2S,3R,5R,9S,10S,13R,14S,17S)-2,3,9,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.003 0.0123 0.034
Loa Loa (eye worm) hypothetical protein 0.0235 0.3608 0.9473
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0158 0.2295 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0538 0.1353
Schistosoma mansoni sodium/solute symporter 0.0026 0.0047 0.0058
Echinococcus granulosus sodium:glucose cotransporter 0.0026 0.0047 0.0131
Echinococcus multilocularis geminin 0.0235 0.3618 0.3618
Entamoeba histolytica hypothetical protein 0.0025 0.0027 0.5
Schistosoma mansoni inositol transporter 0.0026 0.0047 0.0058
Loa Loa (eye worm) thioredoxin reductase 0.0025 0.0034 0.0018
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0055 0.0538 0.1487
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0057 0.0582 0.2445
Trichomonas vaginalis penicillin-binding protein, putative 0.0025 0.0027 0.5
Brugia malayi Sodium:solute symporter family protein 0.0026 0.0047 0.0055
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.003 0.0123 0.0255
Schistosoma mansoni hypothetical protein 0.0055 0.0538 0.1424
Schistosoma mansoni inositol transporter 0.0026 0.0047 0.0058
Echinococcus granulosus sodium:glucose cotransporter 2 0.0026 0.0047 0.0131
Entamoeba histolytica hypothetical protein 0.0025 0.0027 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.0538 0.1353
Mycobacterium ulcerans esterase/lipase LipP 0.0025 0.0027 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.1543 0.401
Brugia malayi beta-lactamase family protein 0.0025 0.0027 0.0001
Mycobacterium tuberculosis Probable dehydrogenase 0.0057 0.0582 0.2445
Echinococcus granulosus solute carrier family 5 0.0026 0.0047 0.0131
Brugia malayi beta-lactamase family protein 0.0025 0.0027 0.0001
Toxoplasma gondii thioredoxin reductase 0.0025 0.0034 0.3299
Brugia malayi GH02984p 0.0235 0.3608 0.9473
Loa Loa (eye worm) hypothetical protein 0.0118 0.162 0.4214
Echinococcus multilocularis solute carrier family 5 0.0026 0.0047 0.0047
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0025 0.0027 0.0001
Schistosoma mansoni high-affinity choline transporter 0.0235 0.3608 0.9972
Brugia malayi Calcitonin receptor-like protein seb-1 0.0173 0.2552 0.6681
Loa Loa (eye worm) glutathione reductase 0.0025 0.0034 0.0018
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0057 0.0582 0.2445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.003 0.0123 0.0123
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0025 0.0027 0.0001
Plasmodium falciparum glutathione reductase 0.0025 0.0034 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0026 0.0047 0.0047
Schistosoma mansoni hypothetical protein 0.0055 0.0538 0.1424
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.003 0.0123 0.034
Echinococcus multilocularis beta LACTamase domain containing family member 0.0025 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0173 0.2552 0.668
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0064 0.069 0.2925
Trichomonas vaginalis esterase, putative 0.0025 0.0027 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0026 0.0047 0.0047
Echinococcus granulosus beta LACTamase domain containing family member 0.0025 0.0027 0.0074
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.003 0.0123 0.0123
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.0538 0.1353
Echinococcus granulosus high affinity choline transporter 1 0.0235 0.3608 0.9972
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.0538 0.0538
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.0538 0.1487
Brugia malayi beta-lactamase 0.0025 0.0027 0.0001
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0026 0.0047 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0025 0.0039 0.0109
Mycobacterium tuberculosis Probable reductase 0.0057 0.0582 0.2445
Entamoeba histolytica hypothetical protein 0.0025 0.0027 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0025 0.0027 0.5
Leishmania major trypanothione reductase 0.0025 0.0034 1
Brugia malayi Latrophilin receptor protein 2 0.0055 0.0538 0.1353
Schistosoma mansoni hypothetical protein 0.0055 0.0538 0.1424
Echinococcus granulosus sodium:myo inositol cotransporter 0.0026 0.0047 0.0131
Mycobacterium ulcerans lipase LipD 0.0025 0.0027 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0118 0.162 0.4215
Plasmodium vivax glutathione reductase, putative 0.0025 0.0034 1
Schistosoma mansoni hypothetical protein 0.0055 0.0538 0.1424
Trypanosoma brucei trypanothione reductase 0.0025 0.0034 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0025 0.0027 0.0001
Echinococcus granulosus GPCR family 2 0.0055 0.0538 0.1487
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0025 0.0027 0.0027
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0173 0.2552 0.6681
Schistosoma mansoni hypothetical protein 0.0235 0.3618 1
Plasmodium vivax thioredoxin reductase, putative 0.0025 0.0034 1
Plasmodium falciparum thioredoxin reductase 0.0025 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0047 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.003 0.0123 0.0269
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.3808 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0025 0.0034 0.003
Mycobacterium ulcerans hypothetical protein 0.0025 0.0027 0.5
Echinococcus granulosus geminin 0.0235 0.3618 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0025 0.0027 0.0073
Brugia malayi MH2 domain containing protein 0.0247 0.3808 1
Brugia malayi hypothetical protein 0.0114 0.1543 0.401
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0027 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0064 0.069 1
Entamoeba histolytica hypothetical protein 0.0025 0.0027 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0027 0.5
Onchocerca volvulus 0.0026 0.0047 0.0135
Mycobacterium ulcerans beta-lactamase 0.0025 0.0027 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0025 0.0034 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0064 0.069 0.2925
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0026 0.0047 0.0131
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.3808 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0026 0.0047 0.0047
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0057 0.0582 0.8359
Echinococcus multilocularis thioredoxin glutathione reductase 0.0025 0.0039 0.0039
Leishmania major hypothetical protein, conserved 0.0025 0.0027 0.7992
Schistosoma mansoni hypothetical protein 0.0235 0.3618 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0055 0.0538 0.0538
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.003 0.0123 0.0269
Onchocerca volvulus 0.0114 0.1543 1
Echinococcus multilocularis GPCR, family 2 0.0055 0.0538 0.0538
Echinococcus multilocularis high affinity choline transporter 1 0.0235 0.3608 0.3608
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0025 0.0027 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0057 0.0582 0.2445
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0064 0.069 0.2925
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0057 0.0582 0.2445
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0173 0.2552 0.668
Schistosoma mansoni hypothetical protein 0.0118 0.162 0.4437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.003 0.0123 0.0269
Trichomonas vaginalis D-aminoacylase, putative 0.0025 0.0027 0.5
Brugia malayi glutathione reductase 0.0025 0.0034 0.0019
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.003 0.0123 0.0255
Brugia malayi Thioredoxin reductase 0.0025 0.0034 0.0019

Activities

No activities found for this compound.

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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