Detailed information for compound 589447

Basic information

Technical information
  • TDR Targets ID: 589447
  • Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dim ethyl-chroman-4-one
  • MW: 316.305 | Formula: C17H16O6
  • H donors: 4 H acceptors: 5 LogP: 2.76 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1O)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
  • InChi: 1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
  • InChiKey: AESMRHCYHARBLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
  • IdB 1031
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethylchroman-4-one
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-4-chromanone
  • 95272-99-4
  • (1)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4-benzopyrone
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (+-)-
  • EINECS 305-910-4
  • MEGxp0_000359
  • Cyrtomin

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
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Onchocerca volvulus Putative endochitinase 0.0012 0.0197 0.0182
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0044
Echinococcus multilocularis cpg binding protein 0.0031 0.0648 0.0578
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.1529 0.1529
Echinococcus granulosus cpg binding protein 0.0031 0.0648 0.0578
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0131 0.3118 0.3067
Leishmania major chitinase 0.0083 0.1927 1
Schistosoma mansoni cpg binding protein 0.0031 0.0648 0.0648
Loa Loa (eye worm) cuticular endochitinase 0.0083 0.1927 0.6028
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Onchocerca volvulus Putative endochitinase 0.0083 0.1927 0.5995
Mycobacterium ulcerans chitinase/cellulase 0.007 0.1628 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0842 0.0773
Brugia malayi Endochitinase 0.0093 0.2171 0.6846
Mycobacterium tuberculosis Possible chitinase 0.007 0.1628 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Entamoeba histolytica chitinase, putative 0.0083 0.1927 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0197 0.0264
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0131 0.3118 0.3067
Loa Loa (eye worm) hypothetical protein 0.0131 0.3118 1
Brugia malayi hypothetical protein 0.0012 0.0197 0.0273
Loa Loa (eye worm) glycosyl hydrolase family 18 protein 0.0012 0.0197 0.0264
Schistosoma mansoni chitinase 0.0012 0.0197 0.0197
Echinococcus multilocularis Glycoside hydrolase, chitinase domain containing protein 1 0.0012 0.0197 0.0123
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0608 0.1632
Schistosoma mansoni hypothetical protein 0.0412 1 1
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.001 0.0143 0.0093
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Trichomonas vaginalis chitinase, putative 0.0012 0.0197 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0197 0.0264
Echinococcus granulosus Glycoside hydrolase chitinase domain containing protein 1 0.0012 0.0197 0.0123
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.1529 0.4707
Onchocerca volvulus Putative chitinase 0.0012 0.0197 0.0182
Onchocerca volvulus Putative endochitinase 0.0093 0.2171 0.6817
Echinococcus multilocularis dnaJ subfamily B 0.0412 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0044
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Brugia malayi hypothetical protein 0.0012 0.0197 0.0273
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.001 0.0143 0.0093
Plasmodium vivax hypothetical protein, conserved 0.0131 0.3118 1
Plasmodium falciparum conserved protein, unknown function 0.0131 0.3118 1
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.001 0.0143 0.0093
Onchocerca volvulus Putative endochitinase 0.0083 0.1927 0.5995
Toxoplasma gondii hypothetical protein 0.0131 0.3118 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.1529 0.1465
Onchocerca volvulus 0.0029 0.0608 0.1562
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1529 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.1529 0.4702
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.1529 0.7699
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.001 0.0143 0.0093
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1529 0.5
Schistosoma mansoni cpg binding protein 0.0029 0.0608 0.0608
Loa Loa (eye worm) microfilarial chitinase 0.008 0.1872 0.5848
Brugia malayi Glycosyl hydrolases family 18 protein 0.0012 0.0197 0.0273
Brugia malayi endochitinase 0.0093 0.2171 0.6846
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.001 0.0143 0.0084
Loa Loa (eye worm) hypothetical protein 0.007 0.1628 0.5033
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.001 0.0143 0.0084
Schistosoma mansoni hypothetical protein 0.0131 0.3118 0.3118
Mycobacterium ulcerans chitinase/cellulase 0.007 0.1628 1
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0842 0.0773
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0074 0.0074
Onchocerca volvulus Putative endochitinase 0.0093 0.2171 0.6817
Brugia malayi Endochitinase 0.0012 0.0197 0.0273
Schistosoma mansoni cpg binding protein 0.0031 0.0648 0.0648
Brugia malayi endochitinase 0.0083 0.1927 0.6032
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.1529 0.1465
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1529 0.5
Brugia malayi Glycosyl hydrolases family 18 protein 0.0012 0.0197 0.0273
Loa Loa (eye worm) hypothetical protein 0.0131 0.3118 1
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0131 0.3118 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Loa Loa (eye worm) hypothetical protein 0.001 0.0143 0.0084
Onchocerca volvulus Putative endochitinase 0.0093 0.2171 0.6817
Loa Loa (eye worm) chitinase I 0.0083 0.1927 0.6028
Brugia malayi CXXC zinc finger family protein 0.0029 0.0608 0.164
Onchocerca volvulus 0.0131 0.3118 1
Onchocerca volvulus 0.0131 0.3118 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to wild type Staphylococcus aureus alpha-hemolysin by fluorescence quenching method ChEMBL. 23376250
Activity (functional) = -19.81 % Antitumor activity against human BGC823 cells ChEMBL. 20708932
Activity (functional) = -7.68 % Antitumor activity against human Bel7402 cells ChEMBL. 20708932
Activity (functional) = -4.85 % Antitumor activity against human HL60 cells ChEMBL. 20708932
Activity (functional) = 45.3 % Antitumor activity against human KB cells ChEMBL. 20708932
EC50 (functional) > 20 uM Cytoprotectant activity against H2O2-induced injury in HUVEC cells ChEMBL. 20708932
Inhibition (binding) Inhibition of purified Staphylococcus aureus alpha-hemolysin-induced hemolysis of rabbit erythrocytes after 20 mins by spectrophotometry ChEMBL. 23376250
Inhibition (binding) Inhibition of deoxycholate-induced wild type Staphylococcus aureus alpha-hemolysin oligomerization at 16 ug/ml by SDS-PAGE analysis ChEMBL. 23376250

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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