Detailed information for compound 252281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.495 | Formula: C23H32O8
  • H donors: 1 H acceptors: 4 LogP: 2.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@@]1(C)CC(=O)[C@]23[C@@](O1)(C)C(OC(=O)C)C([C@@H]1C3(C)[C@@H](OC(=O)O2)CCC1(C)C)O
  • InChi: 1S/C23H32O8/c1-8-20(5)11-13(25)23-21(6)14(29-18(27)30-23)9-10-19(3,4)16(21)15(26)17(28-12(2)24)22(23,7)31-20/h8,14-17,26H,1,9-11H2,2-7H3/t14-,15?,16-,17?,20-,21?,22+,23-/m0/s1
  • InChiKey: BYJALTOVRIVOOH-PXAJYKMMSA-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
Mycobacterium ulcerans chitinase/cellulase 0.0063 0 0.5
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0117 1 1
Loa Loa (eye worm) chitinase I 0.0074 0.2004 0.2004
Onchocerca volvulus Putative endochitinase 0.0083 0.3645 0.3612
Brugia malayi Endochitinase 0.0083 0.3645 0.3612
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.0052 0.5
Entamoeba histolytica chitinase, putative 0.0074 0.2004 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0063 0 0.5
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0117 1 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0063 0.0052 0.0052
Mycobacterium tuberculosis Possible chitinase 0.0063 0 0.5
Schistosoma mansoni hypothetical protein 0.0117 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0117 1 1
Onchocerca volvulus Putative endochitinase 0.0083 0.3645 0.3612
Onchocerca volvulus Putative endochitinase 0.0074 0.2004 0.1963
Onchocerca volvulus 0.0117 1 1
Loa Loa (eye worm) hypothetical protein 0.0117 1 1
Brugia malayi endochitinase 0.0074 0.2004 0.1963
Onchocerca volvulus 0.0117 1 1
Loa Loa (eye worm) microfilarial chitinase 0.0072 0.1641 0.1641
Brugia malayi endochitinase 0.0083 0.3645 0.3612
Plasmodium vivax hypothetical protein, conserved 0.0117 1 1
Toxoplasma gondii hypothetical protein 0.0117 1 1
Leishmania major chitinase 0.0074 0.2004 1
Onchocerca volvulus Putative endochitinase 0.0083 0.3645 0.3612
Onchocerca volvulus Putative endochitinase 0.0074 0.2004 0.1963
Loa Loa (eye worm) cuticular endochitinase 0.0074 0.2004 0.2004
Plasmodium falciparum conserved protein, unknown function 0.0117 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Positive ionotripic activity (0.1x10E 6 g/mL) was determined in guinea pig; no significant activity ChEMBL. 6682146
Delta blood pressure (functional) = -16.7 mmHg Difference in systolic blood pressure observed prior to the first application and 2 hr after the fifth application to spontaneously hypertensive rats (SHR) ChEMBL. 6682146
ED20 (functional) > 500 ug kg-1 Effective dose in cat was determined ChEMBL. 6682146

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

1 literature reference was collected for this gene.

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