Detailed information for compound 1012014

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.435 | Formula: C20H28O3
  • H donors: 0 H acceptors: 2 LogP: 3.3 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC(=O)C/C(=C\C[C@]2([C@@H]3[C@@H](C1)OC(=O)C(=C3CC2)C)C)/C
  • InChi: 1S/C20H28O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h5,13,17-18H,6-11H2,1-4H3/b12-5-/t13-,17-,18+,20-/m1/s1
  • InChiKey: ONFCMUHTPSEVNW-OIUCVGLGSA-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 ulcerans thioesterase 0.0089 0.1619 0.443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0113 0.2315 0.6357
Onchocerca volvulus Fatty acid synthase homolog 0.0192 0.4569 1
Brugia malayi phosphofructokinase 0.0111 0.224 0.2441
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.01 0.1926 0.5305
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0041 0.0243 0.067
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.224 0.224
Mycobacterium tuberculosis Probable thioesterase TesA 0.0089 0.1619 0.4459
Loa Loa (eye worm) acyl carrier protein 0.0049 0.0483 0.045
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0923 0.0923
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0243 0.1086
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0071 0.1096 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0077 0.1269 0.3495
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0531 0.0578
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0113 0.2315 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0107 0.2126 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0086 0.1532 0.4188
Schistosoma mansoni inositol transporter 0.0039 0.0197 0.0197
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0061 0.0813 0.224
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.224 0.6167
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0107 0.2126 0.5856
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.224 0.2084
Toxoplasma gondii type I fatty acid synthase, putative 0.0076 0.1249 0.4969
Loa Loa (eye worm) hypothetical protein 0.0039 0.0197 0.0136
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0243 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0243 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.224 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0923 0.0934
Mycobacterium ulcerans Type I modular polyketide synthase 0.0107 0.2126 0.5834
Mycobacterium leprae Polyketide synthase Pks13 0.0159 0.3631 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.0243 0.0048
Loa Loa (eye worm) hypothetical protein 0.0354 0.9176 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0113 0.2315 0.6337
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0531 0.0578
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0073 0.0079
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0107 0.2126 0.581
Schistosoma mansoni ap endonuclease 0.0041 0.0243 0.0243
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0923 0.0934
Loa Loa (eye worm) fatty acid synthase 0.0105 0.2086 0.2211
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0041 0.0243 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0159 0.3631 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0202 0.4851 0.5286
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0923 0.0741
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.224 1
Brugia malayi TAR-binding protein 0.0064 0.0923 0.1005
Mycobacterium ulcerans Type I modular polyketide synthase 0.0107 0.2126 0.5834
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.0243 0.0175
Schistosoma mansoni hypothetical protein 0.0383 1 1
Schistosoma mansoni inositol transporter 0.0039 0.0197 0.0197
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0041 0.0243 0.1086
Schistosoma mansoni hypothetical protein 0.0383 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.0243 0.0265
Loa Loa (eye worm) hypothetical protein 0.006 0.0788 0.0786
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0054 0.0621 0.2004
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0589 0.0567
Schistosoma mansoni hypothetical protein 0.0035 0.0073 0.0073
Brugia malayi hypothetical protein 0.0039 0.0208 0.0226
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0113 0.2315 0.6376
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0113 0.2315 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0033 0.0019 0.0021
Brugia malayi RNA binding protein 0.0064 0.0923 0.1005
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0923 0.0923
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0589 0.0642
Echinococcus multilocularis geminin 0.0383 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0107 0.2126 0.2317
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.224 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0113 0.2315 0.6376
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0589 0.0401
Loa Loa (eye worm) hypothetical protein 0.0179 0.4195 0.4528
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.224 0.6147
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0107 0.2126 0.5856
Brugia malayi AMP-binding enzyme family protein 0.01 0.1926 0.2099
Brugia malayi 6-phosphofructokinase 0.0111 0.224 0.2441
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.224 0.238
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0033 0.0019 0.0052
Onchocerca volvulus 0.01 0.1926 0.3957
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0107 0.2126 0.5856
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0589 0.0401
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0208 0.0011
Onchocerca volvulus 0.0186 0.438 0.9568
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.224 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0111 0.224 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0087 0.1572 0.4329
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.0243 0.0187
Mycobacterium ulcerans polyketide synthase 0.0113 0.2315 0.6357
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.224 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0089 0.1619 0.4398
Schistosoma mansoni high-affinity choline transporter 0.0354 0.9176 0.9176
Brugia malayi GH02984p 0.0354 0.9176 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0086 0.1532 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0086 0.1532 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0159 0.3631 1
Brugia malayi Sodium:solute symporter family protein 0.0039 0.0197 0.0214
Loa Loa (eye worm) phosphofructokinase 0.0111 0.224 0.238
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0043 0.0314 0.0864
Mycobacterium ulcerans fatty acid synthase Fas 0.0033 0.0039 0.0056
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0589 0.0589
Mycobacterium ulcerans polyketide synthase 0.0107 0.2126 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0103 0.2033 0.5599
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0589 0.0589
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0113 0.2315 0.6376
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0923 0.0923
Loa Loa (eye worm) AMP-binding enzyme family protein 0.01 0.1926 0.2036
Mycobacterium ulcerans polyketide synthase Pks9 0.0071 0.1096 0.2981
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.224 1
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0243 0.1086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0589 0.0589
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.224 1
Brugia malayi 6-phosphofructokinase 0.0111 0.224 0.2441
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0923 0.1005
Schistosoma mansoni ap endonuclease 0.0041 0.0243 0.0243
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0208 0.0208
Echinococcus granulosus tar DNA binding protein 0.0064 0.0923 0.0741
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.224 0.2084
Toxoplasma gondii exonuclease III APE 0.0041 0.0243 0.022
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.224 1
Schistosoma mansoni sodium/solute symporter 0.0039 0.0197 0.0197
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0531 0.0503
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0923 0.0923
Schistosoma mansoni hypothetical protein 0.0039 0.0208 0.0208
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.224 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0531 0.0503
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0923 0.0934
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0037 0.0129 0.0356
Echinococcus granulosus high affinity choline transporter 1 0.0354 0.9176 0.916
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0589 0.0401
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0103 0.2033 0.5599
Mycobacterium leprae Probable polyketide synthase Pks1 0.0113 0.2315 0.6337
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.224 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0923 0.0923
Echinococcus multilocularis high affinity choline transporter 1 0.0354 0.9176 0.916
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0041 0.0243 0.0621
Mycobacterium ulcerans Type I modular polyketide synthase 0.0107 0.2126 0.5834
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.224 0.224
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.224 0.238
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.0243 0.0048
Mycobacterium ulcerans thioesterase TesA 0.0089 0.1619 0.443
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0159 0.3631 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0041 0.0243 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0033 0.0039 0.0108
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.224 0.6125
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0208 0.0011
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0069 0.1057 0.4063
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0071 0.1096 0.2981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0107 0.2126 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.0113 0.2315 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0589 0.0401

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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