Detailed information for compound 997683

Basic information

Technical information
  • TDR Targets ID: 997683
  • Name: (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphen yl)chroman-4-one
  • MW: 302.279 | Formula: C16H14O6
  • H donors: 3 H acceptors: 4 LogP: 2.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
  • InChi: 1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
  • InChiKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one
  • (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone
  • 446-71-9
  • (-)-Homoeriodictyol
  • NCGC00163565-01
  • (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
  • EINECS 207-173-3
  • C09756
  • Eriodictyol 3'-methyl ether
  • Homoeriodictyol
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-
  • AIDS-058011
  • AIDS058011

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily B, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0065 0.0985 0.1924
Loa Loa (eye worm) tyrosinase 1 0.0106 0.1819 0.3553
Schistosoma mansoni hypothetical protein 0.0078 0.1262 0.0306
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1819 0.3553
Loa Loa (eye worm) hypothetical protein 0.0054 0.0758 0.148
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Schistosoma mansoni jun-related protein 0.0078 0.1262 0.0306
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0268 0.5121 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0065 0.0985 0.2515
Onchocerca volvulus 0.0065 0.0985 0.2515
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1819 0.2523
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0065 0.0985 0.1924
Brugia malayi ShTK domain containing protein 0.0106 0.1819 0.2523
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0268 0.5121 1
Brugia malayi hypothetical protein 0.0076 0.1208 0.1138
Brugia malayi Common central domain of tyrosinase family protein 0.0106 0.1819 0.2523
Echinococcus granulosus nuclear factor of activated T cells 5 0.0085 0.1388 0.2711
Echinococcus multilocularis jun protein 0.0097 0.1631 0.3185
Loa Loa (eye worm) hypothetical protein 0.0268 0.5121 1
Onchocerca volvulus 0.0076 0.1208 0.4508
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0268 0.5121 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0268 0.5121 0.4588
Schistosoma mansoni peptidylglycine monooxygenase 0.0268 0.5121 0.4588
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0268 0.5121 1
Onchocerca volvulus 0.0065 0.0985 0.2515
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 0.1631 0.3185
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1819 0.3553
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Onchocerca volvulus 0.0106 0.1819 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0136 0.2431 0.3908
Onchocerca volvulus 0.0106 0.1819 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1819 0.3553
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0106 0.1819 0.2523
Schistosoma mansoni tyrosinase precursor 0.0106 0.1819 0.0925
Loa Loa (eye worm) hypothetical protein 0.0268 0.5121 1
Onchocerca volvulus 0.0106 0.1819 1
Brugia malayi bZIP transcription factor family protein 0.0097 0.1631 0.2096
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0085 0.1388 0.2711
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Loa Loa (eye worm) hypothetical protein 0.0106 0.1819 0.3553
Loa Loa (eye worm) hypothetical protein 0.0094 0.1577 0.3079
Loa Loa (eye worm) DOMON domain-containing protein 0.0051 0.0705 0.1377
Echinococcus granulosus jun protein 0.0097 0.1631 0.3185
Onchocerca volvulus 0.0065 0.0985 0.2515
Schistosoma mansoni tyrosinase precursor 0.0106 0.1819 0.0925
Onchocerca volvulus 0.0106 0.1819 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 0.1631 0.3185
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0132 0.235 0.3724
Onchocerca volvulus 0.0065 0.0985 0.2515

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 240 nM Inhibition of CYP1B1 (unknown origin) ChEMBL. 17544277
IC50 (binding) = 1716 nM Inhibition of human CYP1B1 by EROD assay ChEMBL. 20696580
IC50 (ADMET) > 4000 nM Inhibition of CYP1A1 (unknown origin) ChEMBL. 17544277
IC50 (ADMET) > 4000 nM Inhibition of CYP1A2 (unknown origin) ChEMBL. 17544277
IC50 (ADMET) = 19109 nM Inhibition of human CYP1A1 by EROD assay ChEMBL. 20696580
IC50 (ADMET) = 37768 nM Inhibition of human CYP1A2 by EROD assay ChEMBL. 20696580
Inhibition (binding) = 3.1 % Inhibition of horse BChE at 2 mg/ml by Ellman's method ChEMBL. 23062825
Inhibition (binding) = 29.46 % Inhibition of electric eel AChE at 2 mg/ml by Ellman's method ChEMBL. 23062825
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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

2 literature references were collected for this gene.

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