Detailed information for compound 1029928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.642 | Formula: C31H40O12
  • H donors: 2 H acceptors: 6 LogP: 0.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@@H]([C@H]2[C@]1(C)[C@@]1(O)[C@H](O)C[C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C
  • InChi: 1S/C31H40O12/c1-15-30-13-22(36)42-24(18-9-10-39-14-18)28(30,6)12-20(34)31(15,37)29(7)19(11-21(35)38-8)27(4,5)25(41-17(3)33)23(26(29)43-30)40-16(2)32/h9-10,14,19-20,23-26,34,37H,1,11-13H2,2-8H3/t19-,20+,23-,24-,25+,26-,28-,29+,30-,31-/m0/s1
  • InChiKey: FHDMRXVKCNUYLT-PSNIBAITSA-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
Echinococcus multilocularis microtubule associated protein 2 0.0781 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.1845 0.6204
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0213 0.0721
Brugia malayi TAR-binding protein 0.0062 0.0623 0.2032
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0623 0.0564
Echinococcus multilocularis geminin 0.0363 0.4552 0.4548
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0419 0.1333
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0623 0.0564
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0063 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0063 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0457 0.1465
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0623 0.2109
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0063 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0063 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0457 0.0397
Schistosoma mansoni hypothetical protein 0.0106 0.1203 0.1147
Loa Loa (eye worm) hypothetical protein 0.0049 0.0457 0.1547
Schistosoma mansoni hypothetical protein 0.0049 0.0457 0.0397
Echinococcus multilocularis musashi 0.0031 0.0213 0.0206
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0821 0.0814
Loa Loa (eye worm) RNA binding protein 0.0062 0.0623 0.2109
Schistosoma mansoni hypothetical protein 0.0363 0.4552 0.4517
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0063 0.0056
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0623 0.0617
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.1203 0.401
Loa Loa (eye worm) hypothetical protein 0.003 0.0206 0.0697
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.1845 0.6204
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0063 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0623 0.2032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0419 0.0412
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0457 0.045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0419 0.0412
Echinococcus granulosus lamin 0.0031 0.0213 0.0206
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0063 0.0214
Entamoeba histolytica hypothetical protein 0.0077 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.2956 1
Schistosoma mansoni lamin 0.0031 0.0213 0.0151
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0213 0.0721
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0063 0.5
Entamoeba histolytica hypothetical protein 0.0077 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.1845 0.624
Brugia malayi hypothetical protein 0.0077 0.0821 0.2707
Echinococcus granulosus geminin 0.0363 0.4552 0.4548
Entamoeba histolytica hypothetical protein 0.0077 0.0821 1
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0457 0.1465
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0419 0.0412
Schistosoma mansoni hypothetical protein 0.0049 0.0457 0.0397
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.1845 0.624
Echinococcus granulosus GPCR family 2 0.0049 0.0457 0.045
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0063 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0457 0.045
Loa Loa (eye worm) hypothetical protein 0.0106 0.1203 0.4068
Echinococcus multilocularis lamin dm0 0.0031 0.0213 0.0206
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0025
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0457 0.045
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0821 0.0814
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0063 0.5
Entamoeba histolytica hypothetical protein 0.0077 0.0821 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0063 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0419 0.0358
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0063 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0623 0.0564
Onchocerca volvulus 0.0031 0.0213 0.5
Schistosoma mansoni hypothetical protein 0.0077 0.0821 0.0762
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0213 0.0631
Toxoplasma gondii exonuclease III APE 0.0019 0.0063 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0241 0.2956 1
Brugia malayi RNA binding protein 0.0062 0.0623 0.2032
Schistosoma mansoni intermediate filament proteins 0.0031 0.0213 0.0151
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.139 0.4703
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0419 0.0358
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0063 0.0119
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0419 0.0358
Schistosoma mansoni hypothetical protein 0.0363 0.4552 0.4517
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0028 0.0096
Echinococcus multilocularis GPCR, family 2 0.0049 0.0457 0.045
Schistosoma mansoni microtubule-associated protein tau 0.0781 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0821 0.0762
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0419 0.1416
Echinococcus granulosus tar DNA binding protein 0.0062 0.0623 0.0617
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0063 0.0056
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0063 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.0213 0.0206
Echinococcus multilocularis lamin 0.0031 0.0213 0.0206
Brugia malayi MH2 domain containing protein 0.0121 0.139 0.4651
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0457 0.1547
Echinococcus granulosus lamin dm0 0.0031 0.0213 0.0206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0419 0.0412
Loa Loa (eye worm) hypothetical protein 0.0031 0.0213 0.0721
Schistosoma mansoni lamin 0.0031 0.0213 0.0151
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0063 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0623 0.2109
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.139 0.4703
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0457 0.045
Brugia malayi intermediate filament protein 0.0031 0.0213 0.0631
Schistosoma mansoni hypothetical protein 0.0049 0.0457 0.0397
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0063 0.5
Onchocerca volvulus 0.0031 0.0213 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0623 0.0564
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0623 0.0564

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 ug ml-1 Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay ChEMBL. 19296669

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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