ETHYL FERULATE


Synonyms	Ethyl Ferulate
UNII	5B8915UELW
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	ATJVZXXHKSYELS-FNORWQNLSA-N
Smiles	CCOC(=O)\C=C\c1ccc(O)c(OC)c1
InChI	InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.24
AlogP	2.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	55.76
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Antioxidant activity against AAPH-induced hemolysis in Homo sapiens (human) RBC assessed as inhibition time at 10 uM by spectrophotometry	Homo sapiens	150.0 s
Antioxidant activity assessed as DPPH scavenging activity after 30 min by UV-vis spectroscopy	None	150020.0 nM
Antimicrobial activity against Athelia rolfsii assessed as growth inhibition at 100 ppm by agar dilution method	Athelia rolfsii	43.0 %
Antimicrobial activity against Pythium sp. assessed as growth inhibition at 100 ppm by agar dilution method	Pythium	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL286796
FDA SRS	5B8915UELW
PDB	ZYC
PubChem	736681
SureChEMBL	SCHEMBL73132
ZINC	ZINC00160496

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).

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).