acompound

Showing entry for demethyleneberberine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044218
Compound Name	demethyleneberberine
Structure
Formula	C19H17NO4
InchiKey	HVTCKKMWZDDWOY-UHFFFAOYSA-O
SMILES	COc1c(OC)ccc2c1c[n+]1CCC3=CC(=O)C(=CC3=c1c2)O
Inchi	InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1
IUPAC	2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one
Molecular Weight	324.12
Pubchem Id	363209
Chembl Id	CHEMBL379449

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	BXGT011342	Cell division control protein 42 homolog	reviewed	Enzyme modulator	CDC42	-	>100000	-	-
reviewed	BXGT011481	Ras-related C3 botulinum toxin substrate 1	reviewed	Enzyme modulator	RAC1	-	63000	-	-

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
Q16678	BXGT013656	Cytochrome P450 1B1	reviewed	Enzyme	CYP1B1	IC50	'='	9900	nM
Q09428	BXGT013036	ATP-binding cassette sub-family C member 8	reviewed	Transporter	ABCC8	Activity	-	-	-
Q14654	BXGT013495	ATP-sensitive inward rectifier potassium channel 11	reviewed	Ion channel	KCNJ11	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00850	Tinospora capillipes	Tinospora capillipes	Others
BXGF01696	Coptis japonica	Coptis japonica	Medicinal Plant
BXGF03427	Phellodendron chinense	Phellodendron chinense	Medicinal Plant
BXGF03498	Coptis deltoidea	Coptis deltoidea	Medicinal Plant
BXGF03828	Phellodendron amurense	Phellodendron amurense	Medicinal Plant
BXGF04085	Paratinospora sagittata	Paratinospora sagittata	Others
BXGF04256	Phellodendron chinese	Phellodendron chinese	Others
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}