O,O'-Dimethylcaffeic Acid

Representations & DB's id
ChEBI:	CHEBI:86549
ChEMBL:	CHEMBL320295
PubChem:	717531
IUPAC:	(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Standard InChI:	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
Standard InChI Key:	HJBWJAPEBGSQPR-GQCTYLIASA-N
SMILES:	COc1cc(/C=C/C(=O)O)ccc1OC

Molecular propeties
AlogP:	1.8
Hydrogen bonds acceptors:	3
Hydrogen bonds donors:	1
Rotatable bonds:	4
Number of rings:	1
Molecular Weight:	208.07
Topological polar surface area:	55.8
Number of aromatic rings:	1
Fsp3:	0.182
Number of carbons:	11

Plant sources

Part of plant	Plant name	Ref.
Rhizoma	Acorus calamus
Plant	Polygala tenuifolia

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.
Potency	25118.9 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	39810.7 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	35481.3 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	28183.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	446.7 nM	Survival motor neuron protein	Q16637
Potency	22387.2 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	39810.7 nM	Arachidonate 15-lipoxygenase	P16050
Potency	25118.9 nM	MAP kinase ERK2	P28482
Potency	22387.2 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	19952.6 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	12589.3 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	5.8 nM	Geminin	O75496