Detailed information for compound 951872

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 546.735 | Formula: C32H50O7
  • H donors: 3 H acceptors: 5 LogP: 4.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)OC)C)C
  • InChi: 1S/C32H50O7/c1-18-11-14-32(26(36)39-8)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)13-12-22(34)30(5,25(35)38-7)24(27)20(33)17-29(21,28)4/h9,18,20-24,33-34,37H,10-17H2,1-8H3/t18-,20-,21-,22+,23-,24-,27-,28-,29-,30-,31-,32+/m1/s1
  • InChiKey: ZFIRESUMIYOQOA-LCKMQYNLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 transient receptor potential channel 0.0106 0.303 0.5264
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0243 0.8805 0.5
Schistosoma mansoni leucine aminopeptidase 0.0048 0.0595 0.1033
Loa Loa (eye worm) hypothetical protein 0.0075 0.1718 0.1718
Brugia malayi TAR-binding protein 0.0064 0.1245 0.1245
Echinococcus multilocularis leucyl aminopeptidase 0.0048 0.0595 0.044
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1245 0.2162
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0671 0.0671
Schistosoma mansoni terminal deoxycytidyl transferase 0.0045 0.0459 0.0797
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2757 0.2958
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0045 0.0459 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0229
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0243 0.8805 0.5
Echinococcus granulosus leucyl aminopeptidase 0.0048 0.0595 0.044
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2757 0.4789
Giardia lamblia DINP protein human, muc B family 0.0045 0.0459 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1245 0.1245
Echinococcus multilocularis geminin 0.0171 0.5757 0.645
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0229
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0459 0.0067
Schistosoma mansoni transient receptor potential channel 0.007 0.1514 0.2629
Loa Loa (eye worm) hypothetical protein 0.0067 0.1364 0.1364
Echinococcus granulosus geminin 0.0171 0.5757 0.645
Brugia malayi ImpB/MucB/SamB family protein 0.0075 0.1718 0.1718
Chlamydia trachomatis cytosol aminopeptidase 0.0243 0.8805 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2757 0.4789
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0459 0.0067
Loa Loa (eye worm) hypothetical protein 0.005 0.0671 0.0671
Schistosoma mansoni transient receptor potential channel 4 0.0106 0.303 0.5264
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2757 0.2958
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0243 0.8805 1
Leishmania major DNA polymerase eta, putative 0.0075 0.1718 0.1566
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1245 0.1245
Plasmodium falciparum M17 leucyl aminopeptidase 0.0243 0.8805 0.5
Echinococcus granulosus leucine aminopeptidase protein 0.0243 0.8805 1
Brugia malayi Aminopeptidase W07G4.4 in chromosome V 0.0048 0.0595 0.0595
Echinococcus multilocularis transient receptor potential ion channel A 0.0103 0.2881 0.3102
Trypanosoma cruzi DNA polymerase eta, putative 0.0075 0.1718 0.1566
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2757 0.2958
Leishmania major DNA polymerase kappa, putative 0.0045 0.0459 0.0067
Echinococcus multilocularis dna polymerase kappa 0.0045 0.0459 0.0282
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0048 0.0595 0.1033
Entamoeba histolytica deoxycytidyl transferase, putative 0.0045 0.0459 0.5
Echinococcus granulosus ankyrin repeat domain containing protein 17 0.0048 0.0595 0.044
Loa Loa (eye worm) aminopeptidase in chromosome V 0.0048 0.0595 0.0595
Echinococcus multilocularis dna polymerase eta 0.0075 0.1718 0.1748
Brugia malayi cytosol aminopeptidase 0.0048 0.0595 0.0595
Brugia malayi Transient-receptor-potential like protein 0.0039 0.0217 0.0217
Echinococcus granulosus transient receptor potential ion channel A 0.0103 0.2881 0.3102
Echinococcus multilocularis leucine aminopeptidase protein 0.0243 0.8805 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0067 0.0067
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2757 0.2958
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2757 0.4789
Echinococcus multilocularis short transient receptor potential channel 6 0.007 0.1514 0.151
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0045 0.0459 0.0797
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1245 0.2162
Brugia malayi MH2 domain containing protein 0.013 0.4061 0.4061
Echinococcus granulosus tar DNA binding protein 0.0064 0.1245 0.1197
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0163
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0045 0.0459 0.0067
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.2757 0.2757
Echinococcus multilocularis leucyl aminopeptidase 0.0048 0.0595 0.044
Brugia malayi RNA binding protein 0.0064 0.1245 0.1245
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1245 0.1197
Mycobacterium ulcerans leucyl aminopeptidase 0.0243 0.8805 1
Echinococcus granulosus dna polymerase kappa 0.0045 0.0459 0.0282
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0271 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0217 0.0217
Loa Loa (eye worm) RNA binding protein 0.0064 0.1245 0.1245
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0045 0.0459 0.0459
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1245 0.2162
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0163
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0229
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0671 0.0671
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0243 0.8805 1
Echinococcus granulosus short transient receptor potential channel 6 0.007 0.1514 0.151
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0229
Trichomonas vaginalis DNA polymerase eta, putative 0.0045 0.0459 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.2757 0.2757
Echinococcus multilocularis leucyl aminopeptidase 0.0048 0.0595 0.044
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0459 0.0067
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0045 0.0459 0.0282
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17 0.0048 0.0595 0.0229
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.4061 0.4061
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.4061 0.4061
Brugia malayi Aminopeptidase ZK353.6 in chromosome III 0.0048 0.0595 0.0595
Echinococcus granulosus transient receptor potential gamma protein 0.0106 0.303 0.3276
Trypanosoma cruzi DNA polymerase kappa, putative 0.0045 0.0459 0.0067
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1245 0.1245
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1245 0.2162
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0243 0.8805 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0045 0.0459 0.0282
Echinococcus granulosus leucyl aminopeptidase 0.0048 0.0595 0.044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0671 0.0671
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0243 0.8805 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0075 0.1718 0.1509
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0048 0.0595 0.0595
Echinococcus granulosus short transient receptor potential channel 6 0.007 0.1514 0.151
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1245 0.2162
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0243 0.8805 1
Schistosoma mansoni hypothetical protein 0.0171 0.5757 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.303 0.303
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0243 0.8805 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0106 0.303 0.3276
Loa Loa (eye worm) aminopeptidase in chromosome III 0.0048 0.0595 0.0595
Echinococcus granulosus dna polymerase eta 0.0075 0.1718 0.1748
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0459 0.0459
Schistosoma mansoni transient receptor potential channel 0.007 0.1514 0.2629
Toxoplasma gondii leucyl aminopeptidase LAP 0.0243 0.8805 1
Schistosoma mansoni DNA polymerase eta 0.0075 0.1718 0.2984
Trypanosoma brucei aminopeptidase, putative 0.0048 0.0595 0.0163
Echinococcus multilocularis short transient receptor potential channel 6 0.007 0.1514 0.151
Schistosoma mansoni hypothetical protein 0.0171 0.5757 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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