Detailed information for compound 1058542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.506 | Formula: C24H32O8
  • H donors: 1 H acceptors: 4 LogP: 1.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC[C@]12CC/C=C(\C)/[C@@H](O)C/C=C(/[C@H]([C@H]3[C@H](C[C@H]2O1)C(=C)C(=O)O3)OC(=O)C)\C
  • InChi: 1S/C24H32O8/c1-13-7-6-10-24(12-29-16(4)25)20(32-24)11-18-15(3)23(28)31-22(18)21(30-17(5)26)14(2)8-9-19(13)27/h7-8,18-22,27H,3,6,9-12H2,1-2,4-5H3/b13-7+,14-8+/t18-,19+,20-,21-,22-,24+/m1/s1
  • InChiKey: VSTYNZDFMUKSDB-GSCLGNEASA-N  

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
Toxoplasma gondii transporter, cation channel family protein 0.0055 0.0516 1
Toxoplasma gondii hypothetical protein 0.0048 0.0433 0.6469
Schistosoma mansoni voltage-gated cation channel 0.0158 0.1799 0.2747
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0064 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.0281 0.0596
Mycobacterium tuberculosis Conserved protein 0.0036 0.0281 0.0819
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Echinococcus multilocularis geminin 0.0539 0.6547 0.6525
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0433 0.1012
Onchocerca volvulus 0.0036 0.0281 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0158 0.1799 0.1746
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0158 0.1799 0.1746
Echinococcus multilocularis zinc finger transcription factor gli2 0.0311 0.3708 0.3668
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0281 0.4809
Loa Loa (eye worm) voltage-dependent calcium channel 0.0055 0.0516 0.1239
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0281 0.0819
Loa Loa (eye worm) hypothetical protein 0.0055 0.0516 0.1239
Loa Loa (eye worm) hypothetical protein 0.0158 0.1799 0.4759
Brugia malayi beta-lactamase family protein 0.0036 0.0281 0.0596
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0281 0.043
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0281 0.4809
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0281 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0064 0.0098
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0064 0.0098
Echinococcus multilocularis voltage dependent calcium channel 0.0158 0.1799 0.1746
Echinococcus granulosus voltage dependent calcium channel 0.0158 0.1799 0.2675
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Mycobacterium ulcerans lipase LipD 0.0036 0.0281 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.2715 1
Loa Loa (eye worm) calcium channel 0.0158 0.1799 0.4759
Echinococcus multilocularis voltage dependent calcium channel 0.0158 0.1799 0.1746
Schistosoma mansoni hypothetical protein 0.0539 0.6547 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0281 0.0819
Loa Loa (eye worm) beta-lactamase 0.0036 0.0281 0.0596
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0281 0.0819
Schistosoma mansoni hypothetical protein 0.0539 0.6547 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0055 0.0516 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0281 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0281 0.0819
Brugia malayi Zinc finger, C2H2 type family protein 0.0311 0.3708 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0158 0.1799 0.2675
Schistosoma mansoni DNA polymerase eta 0.0019 0.0064 0.0098
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0281 0.0819
Loa Loa (eye worm) hypothetical protein 0.0048 0.0433 0.1012
Loa Loa (eye worm) zinc finger protein 0.0311 0.3708 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0158 0.1799 0.2675
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0281 0.5
Echinococcus granulosus geminin 0.0539 0.6547 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0281 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0281 0.0819
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0281 0.0596
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0158 0.1799 0.1746
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0281 0.4809
Mycobacterium tuberculosis Conserved protein 0.0036 0.0281 0.0819
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0281 0.0596
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0281 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0055 0.0516 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0281 0.0219
Onchocerca volvulus 0.0036 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0281 0.0335
Leishmania major hypothetical protein, conserved 0.0036 0.0281 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0281 1
Brugia malayi beta-lactamase 0.0036 0.0281 0.0596
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0281 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0281 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.0281 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0158 0.1799 0.1746
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0158 0.1799 0.4759
Echinococcus granulosus zinc finger transcription factor gli2 0.0311 0.3708 0.5621
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0281 0.0819
Mycobacterium ulcerans hypothetical protein 0.0036 0.0281 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0281 0.043
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0281 1
Echinococcus granulosus voltage dependent calcium channel 0.0055 0.0516 0.0696
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0158 0.1799 0.2675
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0281 0.0819
Onchocerca volvulus 0.0036 0.0281 0.5
Mycobacterium ulcerans beta-lactamase 0.0036 0.0281 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Loa Loa (eye worm) hypothetical protein 0.0036 0.0281 0.0596
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0158 0.1799 0.2747
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0158 0.1799 0.2747
Giardia lamblia DINP protein human, muc B family 0.0019 0.0064 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 6.2 % Antiinflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of iNOS protein expression at 10 uM after 16 hrs by immunoblot analysis relative to control ChEMBL. 19433363

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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