acompound

Showing entry for Hydrastine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050044
Compound Name	Hydrastine
Structure
Formula	C21H21NO6
InchiKey	JZUTXVTYJDCMDU-MOPGFXCFSA-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+/m1/s1
IUPAC	(3S)-6,7-dimethoxy-3-[(5R)-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	197835
Chembl Id	CHEMBL1256919

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

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
reviewed	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	110000	-	-	-

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
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Ki	'='	110000	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	mechanism based inhibition	-	-	-
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Potency	'='	25118	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'>'	200	ug.mL-1
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Kinact	'='	0	min-1
P15917	BXGT008169	Lethal factor	reviewed	-	lef	Potency	'='	398	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	39810	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	mechanism based inhibition	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Potency	'='	3162	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00990	Hydrastis canadensis	Hydrastis canadensis	Medicinal Plant
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}