TDR Targets

Basic information

Technical information

TDR Targets ID: 1646334
Name: 8-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(acetyl oxymethyl)-8H-pyrano[6,5-f][1,3]benzodioxole- 7-carboxylic acid
MW: 486.425 | Formula: C24H22O11
H donors: 1 H acceptors: 4 LogP: 2.23 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC(=O)C)OC)C1C(=C(COC(=O)C)Oc2c1cc1OCOc1c2)C(=O)O
InChi: 1S/C24H22O11/c1-11(25)31-9-20-22(24(27)28)21(14-7-16-17(33-10-32-16)8-15(14)35-20)13-5-18(29-3)23(34-12(2)26)19(6-13)30-4/h5-8,21H,9-10H2,1-4H3,(H,27,28)
InChiKey: VIHLJOULUJEJST-UHFFFAOYSA-N

Network

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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

8-(4-acetoxy-3,5-dimethoxy-phenyl)-6-(acetoxymethyl)-8H-pyrano[6,5-f][1,3]benzodioxole-7-carboxylic acid
8-(4-acetoxy-3,5-dimethoxyphenyl)-6-(acetoxymethyl)-8H-pyrano[6,5-f][1,3]benzodioxole-7-carboxylic acid
8-(4-acetyloxy-3,5-dimethoxy-phenyl)-6-(acetyloxymethyl)-8H-pyrano[6,5-f][1,3]benzodioxole-7-carboxylic acid
NCI60_005657
NSC618870

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
Leishmania major	heat shock protein 83-1	0.0648	1	1
Echinococcus granulosus	endoplasmin	0.0516	0.7443	0.7443
Entamoeba histolytica	heat shock protein 90, putative	0.0648	1	1
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Echinococcus granulosus	heat shock protein 90	0.0648	1	1
Loa Loa (eye worm)	heat shock protein 90	0.0648	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0648	1	1
Trichomonas vaginalis	endoplasmin, putative	0.0398	0.5145	0.5145
Leishmania major	heat shock protein 83-1	0.0648	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0648	1	1
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Plasmodium falciparum	heat shock protein 90	0.0648	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0266	0.2588	0.2588
Plasmodium vivax	endoplasmin, putative	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0648	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0398	0.5145	0.5145
Toxoplasma gondii	heat shock protein 75, putative	0.0266	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0648	1	1
Echinococcus granulosus	heat shock protein	0.0648	1	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0132	0	0.5
Giardia lamblia	Grp94/Hsp90	0.0516	0.7443	0.7443
Plasmodium vivax	heat shock protein, putative	0.0266	0.2588	0.2588
Trichomonas vaginalis	heat shock protein, putative	0.0648	1	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0132	0	0.5
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0516	0.7443	0.7443
Plasmodium vivax	heat shock protein 86, putative	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Plasmodium falciparum	endoplasmin, putative	0.0398	0.5145	0.5145
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0266	0.2588	0.2588
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0516	0.7443	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0516	0.7443	0.7443
Leishmania major	heat shock protein 83-1	0.0648	1	1
Loa Loa (eye worm)	heat shock protein 75	0.0266	0.2588	0.2588
Toxoplasma gondii	Hsp90 domain-containing protein	0.0266	0.2588	0.2588
Entamoeba histolytica	heat shock protein 90, putative	0.0648	1	1
Echinococcus multilocularis	heat shock protein	0.0648	1	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0516	0.7443	1
Treponema pallidum	heat shock protein 90	0.0516	0.7443	1
Schistosoma mansoni	heat shock protein	0.0648	1	1
Mycobacterium ulcerans	heat shock protein 90	0.0516	0.7443	1
Plasmodium falciparum	heat shock protein 90, putative	0.0266	0.2588	0.2588
Trypanosoma cruzi	heat shock protein, putative	0.0266	0.2588	0.2588
Trichomonas vaginalis	heat shock protein, putative	0.0516	0.7443	0.7443
Trypanosoma brucei	heat shock protein 90, putative	0.0648	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0266	0.2588	1
Echinococcus multilocularis	heat shock protein 90	0.0516	0.7443	0.7443
Trypanosoma cruzi	heat shock protein 85, putative	0.0648	1	1
Echinococcus multilocularis	endoplasmin	0.0516	0.7443	0.7443
Leishmania major	heat shock protein 83-1	0.0648	1	1
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0516	0.7443	0.7443
Trypanosoma cruzi	heat shock protein 85, putative	0.0648	1	1
Schistosoma mansoni	endoplasmin	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0516	0.7443	0.7443
Leishmania major	heat shock protein 83-1	0.0648	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0383	0.4855	0.4855
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0648	1	1
Brugia malayi	heat shock protein 90	0.0648	1	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0132	0	0.5
Schistosoma mansoni	heat shock protein	0.0266	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Leishmania major	heat shock protein, putative	0.0266	0.2588	0.2588
Brugia malayi	Hsp90 protein	0.0266	0.2588	0.2588
Trypanosoma cruzi	Heat shock protein 83, putative	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Echinococcus multilocularis	heat shock protein 90	0.0648	1	1
Leishmania major	heat shock protein 83-1	0.0648	1	1
Schistosoma mansoni	endoplasmin	0.0648	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0516	0.7443	0.7443
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0648	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0266	0.2588	0.2588
Plasmodium vivax	heat shock protein 90, putative	0.0266	0.2588	0.2588
Trypanosoma brucei	Heat shock protein 83, putative	0.0648	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0516	0.7443	0.7443
Toxoplasma gondii	heat shock protein 90, putative	0.0648	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0266	0.2588	0.2588
Loa Loa (eye worm)	endoplasmin	0.0648	1	1
Schistosoma mansoni	heat shock protein	0.0648	1	1
Trypanosoma brucei	heat shock protein 84, putative	0.0266	0.2588	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0648	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0266	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0648	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0516	0.7443	0.7443
Echinococcus granulosus	heat shock protein 90	0.0516	0.7443	0.7443
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0516	0.7443	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	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

ChEMBL: CHEMBL2007311

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1646334