Bergapten

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL24171
PubChem:	2355
IUPAC:	4-methoxyfuro[3,2-g]chromen-7-one
Standard InChI:	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Standard InChI Key:	BGEBZHIAGXMEMV-UHFFFAOYSA-N
SMILES:	COc1c2ccc(=O)oc2cc2c1cco2

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

Activity Type	Activity Value	Target Name	UniProt ID
Potency	39810.7 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	39810.7 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	3981.1 nM	Thyroid stimulating hormone receptor	P16473
Potency	3162.3 nM	Cytochrome P450 2C19	P33261
Potency	39810.7 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	19952.6 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	39810.7 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	3981.1 nM	Thyroid stimulating hormone receptor	P16473
Potency	1995.3 nM	Cytochrome P450 2D6	P10635
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	10000 nM	Cytochrome P450 3A4	P08684
Potency	5011.9 nM	Cytochrome P450 2C9	P11712
Ki	12000 nM	Cytochrome P450 2A6	P11509
AC50	1489 nM	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q63470
IC50	500000 nM	Beta-secretase 1	P56817
Others	-6 %	Beta-secretase 1	P56817
Potency	42163.2 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	44668.4 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092
IC50	13800 nM	Monoamine oxidase A	P21397
IC50	2.53 ug/ml	Protein-tyrosine phosphatase 1B	P18031
Others	98.36 %	Protein-tyrosine phosphatase 1B	P18031