acompound

Showing entry for (1S)-1-[(3,4-Dimethoxyphenyl)Methyl]-6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0024561
Compound Name	(1S)-1-[(3,4-Dimethoxyphenyl)Methyl]-6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline
Structure
Formula	C21H27NO4
InchiKey	KGPAYJZAMGEDIQ-KRWDZBQOSA-N
SMILES	COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC
Inchi	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1
IUPAC	(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Molecular Weight	357.19
Pubchem Id	73397
Chembl Id	CHEMBL519894

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
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	12589	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P02545	BXGT005889	Prelamin-A/C	reviewed	-	LMNA	Potency	'='	316	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	'='	6309	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	6309	nM
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	15848	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
Q92830	BXGT019379	Histone acetyltransferase KAT2A	reviewed	-	KAT2A	Potency	-	8912	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00402	Opium poppy	Papaver somniferum	Herbs and Spices
BXGF00883	Chrozophora prostrata	Chrozophora prostrata	Medicinal Plant
BXGF01723	Erythrophleum suaveolens	Erythrophleum suaveolens	Medicinal Plant
BXGF02455	Cyperus nipponicus	Cyperus nipponicus	Others
BXGF02986	Dendrobium amplum	Dendrobium amplum	Others
BXGF03013	Dalbergia spruceana	Dalbergia spruceana	Medicinal Plant
BXGF03333	Nuxia sphaerocephala	Nuxia sphaerocephala	Medicinal Plant
BXGF03578	Horsfieldia glabra	Horsfieldia glabra	Medicinal Plant
BXGF03870	Aloe microstigma	Aloe microstigma	Others

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}