Detailed information for compound 154373

Basic information

Technical information
  • TDR Targets ID: 154373
  • Name: [(3aR,4R,9R,9aR)-6,7-diacetyloxy-1-oxo-9-(3,4 ,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H- benzo[f][2]benzofuran-4-yl] acetate
  • MW: 528.505 | Formula: C27H28O11
  • H donors: 0 H acceptors: 4 LogP: 2.44 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc(OC(=O)C)c(c2)OC(=O)C)OC(=O)C
  • InChi: 1S/C27H28O11/c1-12(28)36-19-9-16-17(10-20(19)37-13(2)29)25(38-14(3)30)18-11-35-27(31)24(18)23(16)15-7-21(32-4)26(34-6)22(8-15)33-5/h7-10,18,23-25H,11H2,1-6H3/t18-,23+,24-,25-/m0/s1
  • InChiKey: LVYFLMOFNWSRDT-PVUOONDNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(3aR,4R,9R,9aR)-6,7-diacetoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-4-yl] acetate
  • acetic acid [(3aR,4R,9R,9aR)-6,7-diacetoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-4-yl] ester
  • [(3aR,4R,9R,9aR)-6,7-diacetyloxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] ethanoate
  • acetic acid [(3aR,4R,9R,9aR)-6,7-diacetoxy-1-keto-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-4-yl] ester
  • [(3aR,4R,9R,9aR)-6,7-diacetyloxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-naphtho[3,2-c]furan-4-yl] acetate
  • [(3aR,4R,9R,9aR)-6,7-diacetyloxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-naphtho[3,2-c]furan-4-yl] ethanoate

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
Brugia malayi Bromodomain containing protein 0.0066 0.3653 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.002 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0036 0.1351 0.4014
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0052 0.2625 0.2529
Loa Loa (eye worm) hypothetical protein 0.0037 0.1479 0.4395
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0031 0.1028 0.0911
Loa Loa (eye worm) hypothetical protein 0.0062 0.3366 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0052 0.2625 0.2529
Echinococcus multilocularis geminin 0.0148 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0031 0.1028 0.0911
Schistosoma mansoni hypothetical protein 0.0148 1 1
Schistosoma mansoni hypothetical protein 0.0148 1 1
Brugia malayi Bromodomain containing protein 0.0033 0.1187 0.2673
Schistosoma mansoni bromodomain containing protein 0.0055 0.2866 0.2866
Loa Loa (eye worm) hypothetical protein 0.0034 0.1192 0.3541

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) > 26 ug ml-1 Tested in vitro for cytotoxicity against leukocytoclastic vasculitis(LcV) in cells ChEMBL. No reference
IC50 (functional) = 0.0607 ug ml-1 Tested for immunosuppressive activity in mouse using allogenic MLR method ChEMBL. No reference
IC50 (functional) = 0.0607 ug ml-1 Tested for immunosuppressive activity in mouse using allogenic MLR method ChEMBL. No reference
Ratio (functional) > 428 Non-cytotoxic IMS activity (ratio LcV/MLR) was determined ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23

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.

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