Detailed information for compound 1181809

Basic information

Technical information
  • TDR Targets ID: 1181809
  • Name: (2R)-2-[(1S,4E,6S,8E,10E,14S)-6-hydroxy-1,5,1 1-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4, 8,10-trien-8-yl]propane-1,2-diol
  • MW: 336.466 | Formula: C20H32O4
  • H donors: 3 H acceptors: 3 LogP: 1.13 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@](/C/1=C/C=C(\C)/CC[C@@H]2O[C@]2(CC/C=C(/[C@H](C1)O)\C)C)(O)C
  • InChi: 1S/C20H32O4/c1-14-7-9-16(19(3,23)13-21)12-17(22)15(2)6-5-11-20(4)18(24-20)10-8-14/h6-7,9,17-18,21-23H,5,8,10-13H2,1-4H3/b14-7+,15-6+,16-9+/t17-,18-,19-,20-/m0/s1
  • InChiKey: NWBHMZVDIALTDH-AQCNIGGLSA-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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0047 0.5
Echinococcus multilocularis protein phosphatase methylesterase 1 0.0426 0.9177 0.9173
Mycobacterium tuberculosis Possible hydrolase 0.0035 0.0047 0.5
Mycobacterium tuberculosis Possible hydrolase 0.0035 0.0047 0.5
Mycobacterium leprae POSSIBLE HYDROLASE 0.0035 0.0047 0.5
Schistosoma mansoni transient receptor potential channel 0.0101 0.159 0.1291
Mycobacterium ulcerans lysophospholipase 0.0035 0.0047 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.004 0.015 0.0104
Mycobacterium tuberculosis Unknown protein 0.0035 0.0047 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.159 0.1551
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0344 0.0298
Echinococcus multilocularis transient receptor potential ion channel A 0.0095 0.144 0.14
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0047 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0047 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0344 0.0298
Echinococcus granulosus short transient receptor potential channel 6 0.0068 0.0814 0.0771
Mycobacterium tuberculosis Probable epoxide hydrolase MesT (epoxide hydratase) (arene-oxide hydratase) 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0035 0.0047 0.5
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.004 0.015 0.0104
Schistosoma mansoni transient receptor potential channel 0.0068 0.0814 0.0487
Mycobacterium tuberculosis Probable haloalkane dehalogenase 0.0035 0.0047 0.5
Mycobacterium tuberculosis Unknown protein 0.0035 0.0047 0.5
Mycobacterium tuberculosis Possible lipase LipV 0.0035 0.0047 0.5
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Echinococcus multilocularis geminin 0.017 0.3194 0.3162
Loa Loa (eye worm) hypothetical protein 0.0101 0.159 0.159
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.159 0.1291
Schistosoma mansoni transient receptor potential channel 0.0068 0.0814 0.0487
Mycobacterium tuberculosis Conserved hypothetical protein 0.0035 0.0047 0.5
Mycobacterium leprae PROBABLE LIPASE/ESTERASE LIPG 0.0035 0.0047 0.5
Mycobacterium ulcerans thioesterase 0.0035 0.0047 0.5
Trypanosoma brucei Ankyrin repeats (many copies)/Alpha/beta hydrolase family, putative 0.0035 0.0047 0.000000038211
Echinococcus granulosus protein phosphatase methylesterase 1 0.0426 0.9177 0.9173
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.159 0.1551
Mycobacterium tuberculosis Conserved protein 0.0035 0.0047 0.5
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0047 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0344 0.0298
Loa Loa (eye worm) CCG1-interacting factor B 0.0035 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0062 0.0664 0.0664
Brugia malayi Transient-receptor-potential like protein 0.004 0.015 0.0104
Mycobacterium tuberculosis Possible hydrolase 0.0035 0.0047 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0047 0.5
Echinococcus granulosus geminin 0.017 0.3194 0.3162
Mycobacterium tuberculosis Probable proline iminopeptidase Pip (prolyl aminopeptidase) (pap) 0.0035 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.017 0.3194 0.2952
Mycobacterium ulcerans epoxide hydrolase EphC 0.0035 0.0047 0.5
Mycobacterium tuberculosis Conserved hypothetical alanine rich protein 0.0035 0.0047 0.5
Mycobacterium tuberculosis Conserved protein 0.0035 0.0047 0.5
Mycobacterium ulcerans lipase LipV 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipG 0.0035 0.0047 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0068 0.0814 0.0771
Mycobacterium ulcerans hypothetical protein 0.0035 0.0047 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0068 0.0814 0.0771
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0047 0.000000038211
Mycobacterium tuberculosis Possible haloalkane dehalogenase 0.0035 0.0047 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0035 0.0047 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0035 0.0047 0.5
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0047 0.5
Treponema pallidum carboxylesterase (est) 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable lignin peroxidase LipJ 0.0035 0.0047 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.015 0.015
Mycobacterium ulcerans hydrolase 0.0035 0.0047 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0095 0.144 0.14
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0344 0.0298
Mycobacterium leprae Possible membrane protein 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphB (epoxide hydratase) 0.0035 0.0047 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0047 0.000000038211
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0344 0.0298
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0344 0.0344
Mycobacterium ulcerans hypothetical protein 0.0035 0.0047 0.5
Mycobacterium tuberculosis Unknown protein 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphC (epoxide hydratase) 0.0035 0.0047 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0047 0.5
Mycobacterium ulcerans oxidoreductase 0.0035 0.0047 0.5
Mycobacterium leprae Possible hydrolase 0.0035 0.0047 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0068 0.0814 0.0771
Schistosoma mansoni hypothetical protein 0.017 0.3194 0.2952

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 60 % Cytotoxicity against human Raji cells assessed as cell viability at 1000 molar ratio ChEMBL. 12502319
Activity (ADMET) > 80 % Cytotoxicity against human Raji cells assessed as cell viability at 500 molar ratio ChEMBL. 12502319
Activity (ADMET) > 80 % Cytotoxicity against human Raji cells assessed as cell viability at 100 molar ratio ChEMBL. 12502319
Activity (ADMET) > 80 % Cytotoxicity against human Raji cells assessed as cell viability at 10 molar ratio ChEMBL. 12502319

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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