Detailed information for compound 91045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 850.987 | Formula: C47H62O14
  • H donors: 3 H acceptors: 8 LogP: 8.69 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H](C[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)OCc1ccccc1)C(O2)C(=O)OCCC(C)C)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C)C)C
  • InChi: 1S/C47H62O14/c1-9-30(4)26-31(5)20-21-37(49)59-40-39(50)45(24-22-32(6)38(58-34(8)48)33(7)27-35-16-12-10-13-17-35)60-41(42(51)56-25-23-29(2)3)46(55,47(40,61-45)43(52)53)44(54)57-28-36-18-14-11-15-19-36/h10-21,29-31,33,38-41,50,55H,6,9,22-28H2,1-5,7-8H3,(H,52,53)/b21-20+/t30-,31+,33+,38+,39+,40+,41?,45?,46?,47?/m0/s1
  • InChiKey: MASFNTDYCUXUGQ-KRWJUPGZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.2193 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0203 0.1966 0.1966
Trypanosoma cruzi squalene monooxygenase, putative 0.0301 0.311 0.311
Mycobacterium leprae Probable lipase LipE 0.0035 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0892 1 1
Mycobacterium ulcerans hypothetical protein 0.0035 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.7392 0.7392
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966
Leishmania major squalene monooxygenase-like protein 0.0301 0.311 0.311
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Leishmania major carbonic anhydrase-like protein 0.0892 1 1
Trichomonas vaginalis esterase, putative 0.0035 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0203 0.1966 0.1966
Toxoplasma gondii hypothetical protein 0.0203 0.1966 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0785 0.8757 0.8757
Plasmodium vivax hypothetical protein, conserved 0.0035 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0892 1 1
Echinococcus granulosus carbonic anhydrase II 0.0892 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0892 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0892 1 1
Trypanosoma brucei squalene monooxygenase, putative 0.0301 0.311 0.311
Mycobacterium leprae conserved hypothetical protein 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0668 0.7392 0.7392
Trypanosoma brucei carbonic anhydrase-like protein 0.0892 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.7392 0.7392
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Mycobacterium ulcerans beta-lactamase 0.0035 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0892 1 1
Onchocerca volvulus 0.0035 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966
Trypanosoma cruzi squalene monooxygenase, putative 0.0301 0.311 0.311
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0892 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0892 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0203 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Onchocerca volvulus 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0203 0.1966 0.1966
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0203 0.1966 0.1966
Onchocerca volvulus 0.0035 0 0.5
Mycobacterium ulcerans lipase LipD 0.0035 0 0.5
Plasmodium falciparum carbonic anhydrase 0.0203 0.1966 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0892 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 50 % Compound was tested for inhibitory activity in oral mouse cholesterol biosynthesis assay at the dose of 24 mg/Kg ChEMBL. No reference
Inhibition (functional) = 50 % Compound was tested for inhibitory activity in oral mouse cholesterol biosynthesis assay at the dose of 24 mg/Kg ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.