ISOBUTYL CINNAMATE


UNII	4NCI0MR7KP
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	IQZUZPKOFSOVET-CMDGGOBGSA-N
Smiles	CC(C)COC(=O)\C=C\c1ccccc1
InChI	InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.26
AlogP	3.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of hypocotyl at 100 ppm treated to seeds after 3 days	Brassica rapa subsp. chinensis	40.0 %
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of radicle at 100 ppm treated to seeds after 3 days	Brassica rapa subsp. chinensis	0.0 %
Fungitoxic activity against Pythium sp. assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method	Pythium	57.0 %
Fungitoxic activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method	Athelia rolfsii	42.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286136
FDA SRS	4NCI0MR7KP
PubChem	778574
SureChEMBL	SCHEMBL868714
ZINC	ZINC00270595

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).