Methoxsalen

Representations & DB's id
ChEBI:	CHEBI:18358
ChEMBL:	CHEMBL416
PubChem:	4114
IUPAC:	9-methoxyfuro[3,2-g]chromen-7-one
Standard InChI:	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Standard InChI Key:	QXKHYNVANLEOEG-UHFFFAOYSA-N
SMILES:	COc1c2oc(=O)ccc2cc2c1occ2

Molecular propeties
AlogP:	2.55
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	0
Rotatable bonds:	1
Number of rings:	3
Molecular Weight:	216.04
Topological polar surface area:	48.7
Number of aromatic rings:	3
Fsp3:	0.083
Number of carbons:	12

Plant sources

Part of plant	Plant name	Ref.
Plant	Ruta graveolens

Activity Type	Activity Value	Target Name	UniProt ID
IC50	85110 nM	Monoamine oxidase A	P21397
Potency	39810.7 nM	Thyroid stimulating hormone receptor	P16473
Potency	5011.9 nM	Cytochrome P450 2C19	P33261
Potency	5011.9 nM	MAP kinase ERK2	P28482
Potency	39810.7 nM	Thyroid stimulating hormone receptor	P16473
Potency	6309.6 nM	Cytochrome P450 3A4	P08684
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Potency	5011.9 nM	Cytochrome P450 2D6	P10635
Potency	6309.6 nM	Cytochrome P450 3A4	P08684
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Ki	1900 nM	Cytochrome P450 2A6	P11509
Ki	1900 nM	Cytochrome P450 2A6	P11509
Ki	800 nM	Cytochrome P450 2A6	P11509
IC50	500000 nM	Beta-secretase 1	P56817
Others	-4.9 %	Beta-secretase 1	P56817
Potency	10000 nM	Glucagon-like peptide 1 receptor	P43220
Potency	1584.9 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092
Potency	13333.2 nM	Nuclear receptor ROR-gamma	P51449
Others	-1.6 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	8.9 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	38.1 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
IC50	760 nM	Acetylcholinesterase	P22303
Others	50 %	Protein-tyrosine phosphatase 1B	P18031
Ki	250 nM	Cytochrome P450 2A6	P11509
Kd	11000 nM	Cytochrome P450 2A6	P11509
Kd	1600 nM	Cytochrome P450 2A13	Q16696
Ki	40 nM	Cytochrome P450 2A13	Q16696