TDR Targets

Basic information

Technical information

TDR Targets ID: 585421
Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxym ethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetra hydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen -4-one
MW: 596.491 | Formula: C26H28O16
H donors: 10 H acceptors: 11 LogP: -1.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 4
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi: 1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
InChiKey: NKFZLEYLWAFYEH-CJNLAGEVSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
quercetin 3-sambubioside
3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
83048-35-5
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-
Quercetin 3-O-beta-xylopyranosyl-(1-2)-O-beta-glucopyranoside

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Loa Loa (eye worm)	cysteine protease	0.00778415	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00778415	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00521077	0.318182	0.318182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Loa Loa (eye worm)	ctsf protein	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Onchocerca volvulus		0.00778415	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1
Echinococcus granulosus	cathepsin l1	0.00521077	0.318182	0.318182
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.00778415	1	1
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Brugia malayi	Cathepsin L-like precursor	0.00521077	0.318182	0.318182
Onchocerca volvulus		0.00778415	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00778415	1	1
Entamoeba histolytica	cysteine protease, putative	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Plasmodium vivax	vivapain-2	0.00778415	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00778415	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00778415	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00521077	0.318182	0.318182
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.00521077	0.318182	0.318182
Trypanosoma cruzi	cysteine peptidase, putative	0.00778415	1	1
Echinococcus multilocularis	cysteine protease	0.00778415	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00521077	0.318182	0.318182
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.00778415	1	1
Leishmania major	cysteine peptidase A (CPA)	0.00778415	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00521077	0.318182	0.318182
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Onchocerca volvulus	Cathepsin L homolog	0.00778415	1	1
Onchocerca volvulus	Cathepsin F homolog	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Onchocerca volvulus		0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00778415	1	1
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.00778415	1	1
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.00521077	0.318182	0.318182
Onchocerca volvulus		0.00778415	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00778415	1	1
Onchocerca volvulus		0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Onchocerca volvulus	Cathepsin L homolog	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Loa Loa (eye worm)	fibroinase	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Echinococcus multilocularis	cysteine protease	0.00778415	1	1
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Brugia malayi	cathepsin L-like precursor	0.00521077	0.318182	0.318182
Toxoplasma gondii	cathepsin CPL	0.00778415	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00778415	1	1
Onchocerca volvulus		0.00778415	1	1
Leishmania major	cathepsin L-like protease	0.00778415	1	0.5
Echinococcus granulosus	cathepsin l1	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Plasmodium vivax	vivapain-2	0.00778415	1	1
Onchocerca volvulus		0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00521077	0.318182	0.318182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00778415	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00778415	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00778415	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00778415	1	1
Loa Loa (eye worm)	hypothetical protein	0.00778415	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00778415	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00778415	1	1
Brugia malayi	Cathepsin L-like precursor	0.00778415	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 11 ug ml-1	Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum FCR3 in human erythrocytes after 24 hrs	ChEMBL.	15844943

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	15844943

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

Search by CAS
ChEMBL: CHEMBL455758
PubChem: 5487635

Bibliographic References

No literature references available for this target.

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Detailed information for compound 585421