acompound

Showing entry for 6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0015733
Compound Name	6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One
Structure
Formula	C21H21NO6
InchiKey	JZUTXVTYJDCMDU-UHFFFAOYSA-N
SMILES	COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2
Inchi	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
IUPAC	6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Molecular Weight	383.14
Pubchem Id	1309
Chembl Id	CHEMBL1256868

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	18348	nM
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	562	nM
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	39810	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	3981	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	39810	nM
P04062	BXGT006140	Lysosomal acid glucosylceramidase	reviewed	-	GBA	Potency	-	4466	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	1258	nM
Q12809	BXGT013267	Potassium voltage-gated channel subfamily H member 2	reviewed	Ion channel	KCNH2	Potency	-	15848	nM
O95342	BXGT005373	Bile salt export pump	reviewed	Transporter	ABCB11	IC50	'='	65640	nM
Q92830	BXGT019379	Histone acetyltransferase KAT2A	reviewed	-	KAT2A	Potency	-	39810	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	89125	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	5804	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01696	Coptis japonica	Coptis japonica	Medicinal Plant
BXGF03498	Coptis deltoidea	Coptis deltoidea	Medicinal Plant
BXGF04784	Coptis teeta	Coptis teeta	Medicinal Plant
BXGF05506	Coptis chinensis	Coptis chinensis	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}