Xanthoxyletin

Representations & DB's id
ChEBI:	CHEBI:69929
ChEMBL:	CHEMBL501358
PubChem:	66548
IUPAC:	5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Standard InChI:	InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
Standard InChI Key:	JSJIIHRNDMLJGK-UHFFFAOYSA-N
SMILES:	COc1c2C=CC(Oc2cc2c1ccc(=O)o2)(C)C

Molecular propeties
AlogP:	2.99
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	0
Rotatable bonds:	1
Number of rings:	3
Molecular Weight:	258.09
Topological polar surface area:	44.8
Number of aromatic rings:	2
Fsp3:	0.267
Number of carbons:	15

Plant sources

Part of plant	Plant name	Ref.
Plant	Prunus laurocerasus
Plant	Salvia officinalis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.
Potency	31622.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	7307.8 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	1412.5 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	23099.9 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	12589.3 nM	Glucagon-like peptide 1 receptor	P43220
Potency	14125.4 nM	Glucagon-like peptide 1 receptor	P43220
Ki	100000 nM	Carbonic anhydrase II	P00918
Ki	7710 nM	Carbonic anhydrase I	P00915
Ki	6270 nM	Carbonic anhydrase VII	P43166
Ki	3150 nM	Carbonic anhydrase XIII	Q8N1Q1
Ki	960 nM	Carbonic anhydrase XII	O43570
Ki	740 nM	Carbonic anhydrase IX	Q16790