GALLIC ACID METHYL ESTER

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Search structure


Synonyms	3,4,5-Trihydroxy-Benzoic Acid Methyl Ester Gallic Acid Methyl Ester Methyl 3,4,5-Trihydroxybenzoate Methyl Gallate Methyl Galloate
UNII	623D3XG80C
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FBSFWRHWHYMIOG-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H8O5
Molecular Weight	184.15
AlogP	0.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	86.99
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate by spectrophotometry	Saccharomyces cerevisiae	1.06
Antifeedant activity against Hylobius abietis (pine weevil ) in compound pre-treated Scots pine twig at 50 mM measured after 24 hr by two-choice laboratory bioassay	Hylobius abietis	21.0 %
Antiamoebic activity against Entamoeba histolytica	Entamoeba histolytica	22.6 ug.mL-1
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method	Ralstonia solanacearum	54.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	22.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.1 umol/disk by paper disk method	Ralstonia solanacearum	18.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.05 umol/disk by paper disk method	Ralstonia solanacearum	11.0 mm
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	None		Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	3200.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL65675
FDA SRS	623D3XG80C
PubChem	7428
SureChEMBL	SCHEMBL39513
ZINC	ZINC00021789

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).