ALPHA-3-OH-CINNAMATE


Synonyms	(E)-3-Hydroxycinnamic Acid 3-(3-Hydroxyphenyl)Acrylic Acid 3-Hydroxycinnamate 3-Hydroxycinnamic Acid
UNII	KWJ2DDJ34H
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	KKSDGJDHHZEWEP-SNAWJCMRSA-N
Smiles	OC(=O)\C=C\c1cccc(O)c1
InChI	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H8O3
Molecular Weight	164.16
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Inhibition of baker's yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate by spectrophotometry	Saccharomyces cerevisiae	3.1
Herbicidal activity against Raphanus sativus var.Japanese White (radish) assessed as inhibition of seed germination at 200 ppm at 25 degC measured after 5 days	Raphanus sativus	100.0 %
Herbicidal activity against Raphanus sativus var.Japanese White (radish) assessed as inhibition of seed germination at 100 ppm at 25 degC measured after 5 days	Raphanus sativus	86.66 %
Herbicidal activity against Raphanus sativus var.Japanese White (radish) assessed as inhibition of seed germination at 50 ppm at 25 degC measured after 5 days	Raphanus sativus	56.66 %

Cross References

Resources	Reference
ChEMBL	CHEMBL98521
FDA SRS	KWJ2DDJ34H
PubChem	637541
SureChEMBL	SCHEMBL442408

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).