Detailed information for compound 163994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 626.691 | Formula: C34H42O11
  • H donors: 2 H acceptors: 6 LogP: 2.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@]12CC(=C[C@@H]3C([C@@H]2C=C(C1=O)C)(O)[C@H](C)C(OC(=O)C)[C@@]1([C@H]3C1(C)C)OC(=O)C)COC(=O)Cc1ccc(c(c1)OC)O
  • InChi: 1S/C34H42O11/c1-17-11-26-32(42-8,29(17)39)15-22(16-43-27(38)14-21-9-10-24(37)25(13-21)41-7)12-23-28-31(5,6)34(28,45-20(4)36)30(44-19(3)35)18(2)33(23,26)40/h9-13,18,23,26,28,30,37,40H,14-16H2,1-8H3/t18-,23+,26-,28-,30?,32-,33?,34-/m1/s1
  • InChiKey: YGAAWBUSYXVUTH-NHHALKOPSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Mycobacterium tuberculosis Probable lipase LipD 0.051 0.1555 0.1173
Plasmodium vivax hypothetical protein, conserved 0.051 0.1555 0.5
Onchocerca volvulus 0.051 0.1555 0.5
Toxoplasma gondii ABC1 family protein 0.051 0.1555 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0004 0.0001 0.0006
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.051 0.1555 1
Trypanosoma cruzi hypothetical protein, conserved 0.051 0.1555 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.051 0.1555 0.1173
Mycobacterium ulcerans beta-lactamase 0.051 0.1555 0.2105
Mycobacterium tuberculosis Conserved protein 0.051 0.1555 0.1173
Mycobacterium tuberculosis Probable hydrolase 0.051 0.1555 0.1173
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0145 0.0433 0.5
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.188 0.5764 0.5573
Brugia malayi beta-lactamase 0.051 0.1555 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0902 0.2761 1
Schistosoma mansoni transient receptor potential channel 0.0004 0.0001 0.0006
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0001 0.0006
Mycobacterium tuberculosis Conserved protein 0.051 0.1555 0.1173
Chlamydia trachomatis transglycolase/transpeptidase 0.0145 0.0433 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0004 0.0001 0.0006
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Mycobacterium ulcerans hypothetical protein 0.051 0.1555 0.2105
Loa Loa (eye worm) beta-lactamase 0.051 0.1555 1
Trichomonas vaginalis D-aminoacylase, putative 0.051 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0001 0.0006
Mycobacterium leprae conserved hypothetical protein 0.051 0.1555 0.4822
Onchocerca volvulus 0.051 0.1555 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.051 0.1555 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.0145 0.0433 0.5
Mycobacterium tuberculosis Conserved protein 0.051 0.1555 0.1173
Brugia malayi beta-lactamase family protein 0.051 0.1555 1
Echinococcus multilocularis transient receptor potential cation channel 0.0004 0.0001 0.0006
Trypanosoma brucei beta lactamase 0.0902 0.2761 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.051 0.1555 0.1173
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.051 0.1555 1
Trypanosoma cruzi hypothetical protein, conserved 0.051 0.1555 0.5
Brugia malayi beta-lactamase family protein 0.051 0.1555 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0902 0.2761 0.2433
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.051 0.1555 0.1173
Chlamydia trachomatis transglycolase/transpeptidase 0.0145 0.0433 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.051 0.1555 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.188 0.5764 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.0145 0.0433 0.5
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Echinococcus granulosus short transient receptor potential channel 6 0.0004 0.0001 0.0006
Mycobacterium ulcerans lipoprotein LpqF 0.0902 0.2761 0.4366
Trichomonas vaginalis D-aminoacylase, putative 0.051 0.1555 1
Onchocerca volvulus 0.051 0.1555 0.5
Trichomonas vaginalis esterase, putative 0.051 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Echinococcus granulosus beta LACTamase domain containing family member 0.051 0.1555 1
Mycobacterium ulcerans esterase/lipase LipP 0.051 0.1555 0.2105
Mycobacterium tuberculosis Probable lipase LipE 0.051 0.1555 0.1173
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.051 0.1555 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.051 0.1555 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.051 0.1555 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0145 0.0433 0.5
Mycobacterium leprae Probable lipase LipE 0.051 0.1555 0.4822
Trichomonas vaginalis penicillin-binding protein, putative 0.051 0.1555 1
Mycobacterium tuberculosis Probable esterase LipL 0.051 0.1555 0.1173
Leishmania major hypothetical protein, conserved 0.051 0.1555 0.5
Mycobacterium ulcerans lipase LipD 0.051 0.1555 0.2105
Loa Loa (eye worm) hypothetical protein 0.051 0.1555 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.051 0.1555 0.2105

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8510 nM Calcium +2 uptake into Dorsal Root Ganglion(DRG) neurons ChEMBL. 8709128
EC50 (functional) = 8510 nM Calcium +2 uptake into Dorsal Root Ganglion(DRG) neurons ChEMBL. 8709128

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

1 literature reference was collected for this gene.

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