9-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]Furo[3,2-G]Chromen-7-One

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL1412710
PubChem:	5317564
IUPAC:	9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Standard InChI:	InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Standard InChI Key:	SOVNCTNQAWWYAQ-OQLLNIDSSA-N
SMILES:	C/C(=CCOc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C

Molecular propeties
AlogP:	5.61
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	0
Rotatable bonds:	6
Number of rings:	3
Molecular Weight:	338.15
Topological polar surface area:	48.7
Number of aromatic rings:	3
Fsp3:	0.286
Number of carbons:	21

Plant sources

Part of plant	Plant name	Ref.
Plant	Origanum vulgare

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.
Potency	31622.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	19952.6 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
Potency	8912.5 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	7943.3 nM	Arachidonate 15-lipoxygenase	P16050
Potency	15848.9 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	1258.9 nM	Cytochrome P450 3A4	P08684
Potency	1258.9 nM	Cytochrome P450 3A4	P08684
IC50	20400 nM	Beta-secretase 1	P56817
Ki	61600 nM	Beta-secretase 1	P56817
Ki	61900 nM	Beta-secretase 1	P56817
Potency	15848.9 nM	Glucagon-like peptide 1 receptor	P43220
Potency	50118.7 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092