E-METHYL CINNAMATE


Synonyms	(E)-Methyl Cinnamate Methyl Cinnamate
UNII	533CV2ZCQL
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	CCRCUPLGCSFEDV-BQYQJAHWSA-N
Smiles	COC(=O)\C=C\c1ccccc1
InChI	InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H10O2
Molecular Weight	162.19
AlogP	2.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Athelia rolfsii assessed as growth inhibition at 100 ppm by agar dilution method	Athelia rolfsii	53.0 %
Antimicrobial activity against Pythium sp. assessed as growth inhibition at 100 ppm by agar dilution method	Pythium	66.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days	Corticium	100.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days	Corticium	54.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days	Pythium	100.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days	Pythium	66.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL55060
FDA SRS	533CV2ZCQL
PubChem	637520
SureChEMBL	SCHEMBL101530
ZINC	ZINC00896129

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).