Detailed information for compound 1823168

Basic information

Technical information
  • TDR Targets ID: 1823168
  • Name: methyl (4S,5R,6S)-5-ethenyl-4-[(E)-4-methoxy- 4-oxobut-1-enyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-tr ihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-d ihydro-4H-pyran-3-carboxylate
  • MW: 444.43 | Formula: C20H28O11
  • H donors: 4 H acceptors: 6 LogP: -0.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/CC(=O)OC)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
  • InChi: 1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3/b6-5+/t10-,11+,13-,15-,16+,17-,19+,20+/m1/s1
  • InChiKey: ZSQNSOMLDLXYKB-GBIRRNSISA-N  

Network

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Synonyms

  • methyl (4S,5R,6S)-4-[(E)-4-methoxy-4-oxo-but-1-enyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylate
  • (4S,5R,6S)-4-[(E)-4-methoxy-4-oxobut-1-enyl]-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester
  • (4S,5R,6S)-4-[(E)-4-keto-4-methoxy-but-1-enyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester
  • methyl (4S,5R,6S)-5-ethenyl-4-[(E)-4-methoxy-4-oxo-but-1-enyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate

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 phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0431 0.2075 0.2794
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0529 0.2996 0.4034
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0639 0.4025 0.3989
Mycobacterium ulcerans Type I modular polyketide synthase 0.0663 0.425 0.5723
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0491 0.2639 0.3553
Mycobacterium ulcerans thioesterase TesA 0.057 0.3377 0.4547
Mycobacterium ulcerans fatty acid synthase Fas 0.0215 0.0043 0.0058
Loa Loa (eye worm) fatty acid synthase 0.0675 0.4362 0.4429
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0663 0.425 0.5723
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0705 0.4649 0.6239
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0538 0.308 0.4148
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0214 0.0036 0.0049
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0663 0.425 0.425
Mycobacterium ulcerans polyketide synthase 0.0663 0.425 0.5723
Mycobacterium ulcerans polyketide synthase Pks9 0.0431 0.2075 0.2794
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0529 0.2996 0.4034
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0663 0.425 0.5723
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0663 0.425 0.5699
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0663 0.425 0.5723
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0639 0.4025 0.542
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0276 0.0622 0.0838
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1001 0.7426 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0705 0.4649 0.6239
Toxoplasma gondii type I fatty acid synthase, putative 0.0705 0.4649 1
Loa Loa (eye worm) hypothetical protein 0.1128 0.8616 1
Mycobacterium ulcerans polyketide synthase 0.0705 0.4649 0.6261
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0663 0.425 0.5723
Mycobacterium ulcerans thioesterase 0.057 0.3377 0.4547
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0431 0.2075 0.2753
Mycobacterium tuberculosis Probable thioesterase TesA 0.057 0.3377 0.4547
Loa Loa (eye worm) hypothetical protein 0.0362 0.1427 0.0587
Mycobacterium ulcerans Type I modular polyketide synthase 0.0663 0.425 0.5723
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0215 0.0043 0.0058
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0705 0.4649 0.6261
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0663 0.425 0.5699
Onchocerca volvulus 0.119 0.9202 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0663 0.425 0.5723
Mycobacterium leprae Polyketide synthase Pks13 0.1001 0.7426 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0705 0.4649 0.6261
Toxoplasma gondii type I fatty acid synthase, putative 0.0487 0.2597 0.3924
Mycobacterium ulcerans Type I modular polyketide synthase 0.0663 0.425 0.5723
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0444 0.2191 0.2724
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0663 0.425 0.5723
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0705 0.4649 0.6261
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.057 0.3377 0.4515
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0705 0.4649 0.6261
Brugia malayi AMP-binding enzyme family protein 0.0639 0.4025 0.4025
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0705 0.4649 0.6261
Mycobacterium ulcerans polyketide synthase Pks13 0.1001 0.7426 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1001 0.7426 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0705 0.4649 0.6239
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0389 0.1676 0.2257
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0529 0.2996 0.3999
Onchocerca volvulus Fatty acid synthase homolog 0.1233 0.9601 1

Activities

No activities found for this compound.

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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