acompound

Showing entry for (3R)-6,7-Dimethoxy-3-[(5S)-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	BXGC0028400
Compound Name	(3R)-6,7-Dimethoxy-3-[(5S)-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-RBUKOAKNSA-N
SMILES	COc1c(OC)ccc2c1C(=O)O[C@H]2[C@H]1N(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/t18-,19+/m0/s1
IUPAC	(3R)-6,7-dimethoxy-3-[(5S)-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	656743
Chembl Id	CHEMBL1441048

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
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	-1	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	9	%
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	2818	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}