PROPYL GALLATE

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Search structure


Synonyms	E310 N-Propyl Gallate Propyl Gallate
UNII	8D4SNN7V92
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	ZTHYODDOHIVTJV-UHFFFAOYSA-N
Smiles	CCCOC(=O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H12O5
Molecular Weight	212.2
AlogP	1.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	86.99
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Toxicity in po dosed Rattus norvegicus (rat)	Rattus norvegicus	7.65
Antioxidant activity assessed as superoxide radical scavenging activity by NBT reduction assay relative to control	None	91.3 %
Antifeeding activity against Coptotermes formosanus undifferentiated larvae assessed as induction of feeding deterrence using 0.5% w/w compound treated filter paper disks measured after 1 week by no-choice feeding test	Coptotermes formosanus	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method	Ralstonia solanacearum	31.0 mm
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	11.0 mm
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	3200.0 ug ml-1		Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method	Saccharomyces cerevisiae	3200.0 ug.mL-1
Antioxidant activity assessed as superoxide anion radical scavenging activity at 1 mM	None	90.8 %
Antioxidant activity assessed as DPPH radical scavenging activity at 0.5 mM after 30 min	None	None

Cross References

Resources	Reference
ChEMBL	CHEMBL7983
FDA SRS	8D4SNN7V92
PubChem	4947
SureChEMBL	SCHEMBL22630

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).