Detailed information for compound 559300

Basic information

Technical information
  • TDR Targets ID: 559300
  • Name: [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxy benzoyl)oxy-chroman-2-yl]-3,5-dihydroxy-6-oxo -8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzo[7 ]annulen-4-yl] 3,4,5-trihydroxybenzoate
  • MW: 868.702 | Formula: C43H32O20
  • H donors: 13 H acceptors: 16 LogP: 1.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: Oc1cc2OC([C@@H](Cc2c(c1)O)O)c1cc2c(cc(c(c2c(c(=O)c1)O)OC(=O)c1cc(O)c(c(c1)O)O)O)[C@H]1Oc2cc(OC(=O)c3cc(O)c(c(c3)O)O)cc(c2C[C@H]1O)O
  • InChi: 1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1
  • InChiKey: TUJOKWPTOVJHLY-JBJHRQGLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,4,5-trihydroxybenzoic acid [1-[(2R,3R)-3,5-dihydroxy-7-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-3,4-dihydro-2H-1-benzopyran-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-4-benzo[7]annulenyl] ester
  • [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxyphenyl)carbonyloxy-3,4-dihydro-2H-chromen-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
  • 3,4,5-trihydroxybenzoic acid [1-[(2R,3R)-7-galloyloxy-3,5-dihydroxy-chroman-2-yl]-3,5-dihydroxy-6-keto-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzocyclohepten-4-yl] ester
  • [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
  • theaflavin digallate
  • [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxybenzoyl)oxychroman-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
  • 3,4,5-trihydroxybenzoic acid [1-[(2R,3R)-3,5-dihydroxy-7-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-chromanyl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxy-2-chromanyl]-4-benzo[7]annulenyl] ester
  • 3,4,5-trihydroxybenzoic acid [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-3,5-dihydroxy-6-keto-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-4-yl] ester
  • [1-[(2R,3R)-3,5-dihydroxy-7-(3,4,5-trihydroxyphenyl)carbonyloxy-chroman-2-yl]-3,5-dihydroxy-6-oxo-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-4-yl] 3,4,5-trihydroxybenzoate
  • 33377-72-9
  • 1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one digallate
  • Benzoic acid, 3,4,5-trimethoxy-, diester with 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
  • Teaflavin digallate

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 Bcl 2 ous antagonist:killer 0.0082 0.0887 0.0716
Echinococcus multilocularis protein patched 0.0042 0.0278 0.0096
Brugia malayi hypothetical protein 0.0036 0.0184 0.0653
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0278 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0887 0.0716
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.1641
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.1122 0.398
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0082 0.0887 0.0716
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.1122 1
Loa Loa (eye worm) apoptosis regulator protein 0.0082 0.0887 0.3147
Echinococcus granulosus expressed conserved protein 0.0091 0.1032 0.0864
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0082 0.0887 0.0716
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.1641
Schistosoma mansoni apoptosis regulator bax 0.0082 0.0887 0.0716
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0278 0.0096
Leishmania major delta-5 fatty acid desaturase 0.0209 0.2818 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.1122 0.0955
Schistosoma mansoni hypothetical protein 0.004 0.0255 0.0073
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0278 0.0096
Onchocerca volvulus 0.021 0.2828 1
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.1122 0.0955
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0082 0.0887 0.0716
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.2501 0.8873
Schistosoma mansoni hypothetical protein 0.004 0.0255 0.0073
Echinococcus multilocularis expressed conserved protein 0.0091 0.1032 0.0864
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0 0.5
Schistosoma mansoni patched 1 0.0042 0.0278 0.0096
Echinococcus granulosus Niemann Pick C1 protein 0.0139 0.1756 0.1601
Loa Loa (eye worm) hypothetical protein 0.0082 0.0887 0.3147
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 0.1756 0.1601
Schistosoma mansoni hypothetical protein 0.004 0.0255 0.0073
Schistosoma mansoni fatty acid desaturase 0.021 0.2828 0.2694
Schistosoma mansoni hypothetical protein 0.0082 0.0887 0.0716
Schistosoma mansoni hypothetical protein 0.0082 0.0887 0.0716
Loa Loa (eye worm) hypothetical protein 0.0051 0.0421 0.1493
Brugia malayi Delta5 fatty acid desaturase 0.0209 0.2818 1
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.1641
Schistosoma mansoni hypothetical protein 0.004 0.0255 0.0073
Echinococcus multilocularis microtubule associated protein 2 0.0683 1 1
Loa Loa (eye worm) FAT-3 protein 0.0209 0.2818 1
Mycobacterium ulcerans hypothetical protein 0.0023 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0048 0.0368 0.0187
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0082 0.0887 0.0716
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0278 0.0987
Schistosoma mansoni microtubule-associated protein tau 0.0683 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.1145 0.0978
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.1641
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0278 0.0096
Loa Loa (eye worm) hypothetical protein 0.0042 0.0278 0.0987
Loa Loa (eye worm) hypothetical protein 0.0097 0.1122 0.398
Brugia malayi CHE-14 protein 0.0042 0.0278 0.0987
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.2818 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0082 0.0887 0.3147

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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