Detailed information for compound 1798087

Basic information

Technical information
  • TDR Targets ID: 1798087
  • Name: (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-y l)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxoh exan-2-yl]-1,2,3,4a,5,6,12,12a-octahydrochrom eno[6,5-b]chromene-8,11-dione
  • MW: 472.614 | Formula: C28H40O6
  • H donors: 1 H acceptors: 4 LogP: 3.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](C(=O)[C@H](C1=CC(=O)C2=C(C1=O)O[C@]1([C@H](C2)[C@@]2(C)CC[C@@H](O[C@@H]2CC1)C(O)(C)C)C)C)C
  • InChi: 1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20+,21+,22+,27+,28+/m0/s1
  • InChiKey: NTPNSKLZWVYKGK-WWURSIHSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3R,4aR,6aR,12aR,12bR)-9-[(1S,3S)-1,3-dimethyl-2-oxo-pentyl]-3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromene-8,11-dione
  • (3R,4aR,6aR,12aR,12bR)-9-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromene-8,11-dione
  • (3R,4aR,6aR,12aR,12bR)-3-(1-hydroxy-1-methyl-ethyl)-9-[(1S,3S)-2-keto-1,3-dimethyl-pentyl]-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromene-8,11-quinone
  • (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxo-hexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromene-8,11-dione
  • 32450-26-3

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Cytochrome b-245 light chain Starlite/ChEMBL No 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
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0694 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.0706 1 1
Onchocerca volvulus 0.0706 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0694 0.9706 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0706 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0417 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0706 1 0.5
Giardia lamblia Hypothetical protein 0.0417 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0694 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0417 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0706 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0417 0.2852 0.5
Mycobacterium ulcerans hypothetical protein 0.0417 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0706 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0694 0.9706 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0706 1 1
Loa Loa (eye worm) hypothetical protein 0.0694 0.9706 0.9604
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0706 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 83 nmol Inhibition of Bos taurus (bovine) heart mitochondrial NADPH oxidase activity assessed per mg protein ChEMBL. No reference
Inhibition (functional) Phytotoxicity in Oryza sativa (rice) seedlings assessed as assessed as inhibition of root growth at 100 ppm at 26 degC for 72 hr ChEMBL. No reference

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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