Detailed information for compound 992190

Basic information

Technical information
  • TDR Targets ID: 992190
  • Name: (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)chro man-3,5,7-triol
  • MW: 320.294 | Formula: C16H16O7
  • H donors: 5 H acceptors: 5 LogP: 1.39 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O
  • InChi: 1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1
  • InChiKey: ITDYPNOEEHONAH-UKRRQHHQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)chroman-3,5,7-triol
  • 17291-05-3

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0037 0.042 0.1606
Schistosoma mansoni hypothetical protein 0.0037 0.042 0.042
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0037 0.042 0.1606
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0037 0.042 1
Echinococcus granulosus cytochrome P450 2K1 0.0037 0.042 0.042
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0037 0.042 0.1606
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0019 0.0131 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0223 0.3495 0.3495
Loa Loa (eye worm) cytochrome P450 0.0037 0.042 0.0088
Brugia malayi Cytochrome P450 family protein 0.0037 0.042 0.0088
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0037 0.042 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0037 0.042 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0037 0.042 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0037 0.042 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0037 0.042 0.1606
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0037 0.042 1
Leishmania major cytochrome p450-like protein 0.0128 0.1928 1
Trypanosoma cruzi cytochrome P450, putative 0.0128 0.1928 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0037 0.042 0.5
Echinococcus multilocularis peroxidasin 0.0032 0.0335 0.0335
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0037 0.042 0.1606
Schistosoma mansoni tyrosine kinase 0.0218 0.3411 0.3411
Onchocerca volvulus Deterin homolog 0.0617 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0037 0.042 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0223 0.3495 0.3495
Trypanosoma cruzi cytochrome P450, putative 0.0128 0.1928 1
Schistosoma mansoni peroxidasin 0.0032 0.0335 0.0335
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0037 0.042 0.1606
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.042 0.0088
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0037 0.042 1
Schistosoma mansoni cytochrome P450 0.0037 0.042 0.042
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.0257 0.0257
Brugia malayi Cytochrome P450 family protein 0.0128 0.1928 0.1648
Schistosoma mansoni hypothetical protein 0.0617 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0037 0.042 1
Mycobacterium leprae putative cytochrome p450 0.0037 0.042 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0037 0.042 0.1606
Schistosoma mansoni inhibitor of apoptosis protein 0.0617 1 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0037 0.042 0.1606
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0037 0.042 0.1606
Brugia malayi cytochrome P450 0.0037 0.042 0.0088
Loa Loa (eye worm) hypothetical protein 0.0617 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0128 0.1928 0.1648
Loa Loa (eye worm) hypothetical protein 0.0617 1 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0037 0.042 0.1606
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0037 0.042 0.1606
Chlamydia trachomatis glutamine binding protein 0.0019 0.0131 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0037 0.042 1
Schistosoma mansoni tyrosine kinase 0.0223 0.3495 0.3495
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0037 0.042 1
Echinococcus multilocularis 0.0037 0.042 0.042
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0037 0.042 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0019 0.0131 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0037 0.042 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0037 0.042 0.1606
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0037 0.042 0.1606
Echinococcus granulosus nmda type glutamate receptor 0.0027 0.0257 0.0257
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0128 0.1928 1
Loa Loa (eye worm) CYP4Cod1 0.0128 0.1928 0.1648
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0037 0.042 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0027 0.0257 0.0257
Schistosoma mansoni peroxidasin 0.0032 0.0335 0.0335
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0037 0.042 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0037 0.042 1
Brugia malayi Cytochrome P450 family protein 0.0128 0.1928 0.1648
Loa Loa (eye worm) hypothetical protein 0.0091 0.1319 0.1018
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0037 0.042 0.1606
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0037 0.042 1
Mycobacterium leprae Conserved hypothetical protein 0.0037 0.042 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0037 0.042 0.1606
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0019 0.0131 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0617 1 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0617 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0128 0.1928 0.1648
Echinococcus multilocularis inhibitor of apoptosis protein 0.0617 1 1
Onchocerca volvulus 0.0617 1 1
Echinococcus granulosus peroxidasin 0.0032 0.0335 0.0335
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0037 0.042 0.1606
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0037 0.042 0.1606
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0037 0.042 0.1606
Echinococcus granulosus inhibitor of apoptosis protein 0.0617 1 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0037 0.042 0.1606
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0037 0.042 1
Brugia malayi Cytochrome P450 family protein 0.0037 0.042 0.0088
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0617 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0037 0.042 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0037 0.042 0.1606
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0037 0.042 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0617 1 1
Trypanosoma brucei cytochrome P450, putative 0.0128 0.1928 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 7.8 pg/ml Induction of IL6 production in human PBMC at 1 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
Activity (functional) < 7.8 pg/ml Induction of IL12 production in human PBMC at 1 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
Activity (functional) < 7.8 pg/ml Induction of IL12 production in human PBMC at 10 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
Activity (functional) < 7.8 pg/ml Induction of TNFalpha production in human PBMC at 1 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
Activity (functional) < 7.8 pg/ml Induction of TNFalpha production in human PBMC at 10 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
Activity (functional) = 662.9 pg/ml Induction of IL6 production in human PBMC at 10 ug/ml after 48 hrs by ELISA ChEMBL. 15568791
IC50 (binding) = 3.3 uM Inhibition of COX1 ChEMBL. 16038536
IC50 (binding) = 39.16 uM Inhibition of p38alpha after 1 hr by ELISA ChEMBL. 21080642
Inhibition (binding) = 23 % Inhibition of COX2 at 3.13 uM ChEMBL. 16038536

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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