acompound

Showing entry for (13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-2,9-Diol

General Compound Information
BXGC Id	BXGC0033223
Compound Name	(13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-2,9-Diol
Structure
Formula	C19H21NO4
InchiKey	KNWVMRVOBAFFMH-OAHLLOKOSA-N
SMILES	COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC
Inchi	InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1
IUPAC	(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Molecular Weight	327.15
Pubchem Id	1152279
Chembl Id	CHEMBL1395394

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

50429050

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	BXGT008686	D(1A) dopamine receptor	reviewed	G-protein coupled receptor	DRD1	529	-	-	-

CHEMBL

CHEMBL1395394

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	'='	7943	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	12589	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	'='	15848	nM
P21728	BXGT008686	D(1A) dopamine receptor	reviewed	G-protein coupled receptor	DRD1	Inhibition	'='	84	%
P08908	BXGT006837	5-hydroxytryptamine receptor 1A	reviewed	G-protein coupled receptor	HTR1A	Inhibition	'='	2	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	12589	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	12589	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	31	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	'='	31	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Potency	'='	7943	nM
P29466	BXGT009349	Caspase-1	reviewed	Enzyme	CASP1	Potency	'='	15848	nM
P02545	BXGT005889	Prelamin-A/C	reviewed	-	LMNA	Potency	'='	10000	nM
P14416	BXGT008011	D(2) dopamine receptor	reviewed	G-protein coupled receptor	DRD2	Inhibition	'='	31	%
P08908	BXGT006837	5-hydroxytryptamine receptor 1A	reviewed	G-protein coupled receptor	HTR1A	Ki	-	-	-
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	39990	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	1122	nM
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	10000	nM
P28223	BXGT009239	5-hydroxytryptamine receptor 2A	reviewed	G-protein coupled receptor	HTR2A	Ki	-	-	-
P28223	BXGT009239	5-hydroxytryptamine receptor 2A	reviewed	G-protein coupled receptor	HTR2A	Inhibition	'='	26	%
P21728	BXGT008686	D(1A) dopamine receptor	reviewed	G-protein coupled receptor	DRD1	Ki	'='	529	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	'='	12589	nM
P14416	BXGT008011	D(2) dopamine receptor	reviewed	G-protein coupled receptor	DRD2	Ki	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00086	Sunflower	Helianthus annuus	Herbs and Spices
BXGF00402	Opium poppy	Papaver somniferum	Herbs and Spices
BXGF00883	Chrozophora prostrata	Chrozophora prostrata	Medicinal Plant
BXGF01358	Erycibe schmidtii	Erycibe schmidtii	Medicinal Plant
BXGF01731	Corydalis turtschaninovii	Corydalis turtschaninovii	Human Edible Plant
BXGF02527	Nicotiana tabacum	Nicotiana tabacum	Medicinal Plant
BXGF02557	Lamprocapnos spectabilis	Lamprocapnos spectabilis	Others
BXGF03870	Aloe microstigma	Aloe microstigma	Others
BXGF04006	Corydalis ternata	Corydalis ternata	Others
BXGF04271	Artemisia annua	Artemisia annua	Medicinal Plant
BXGF04382	Murraya paniculata	Murraya paniculata	Medicinal Plant
BXGF04632	Corydalis pallida	Corydalis pallida	Medicinal Plant
BXGF04761	Corydalis tuberosa	Corydalis tuberosa	Medicinal Plant
BXGF04808	Dovyalis hebecarpa	Dovyalis hebecarpa	Human Edible Plant
BXGF04841	Lycopodium chinense	Lycopodium chinense	Others
BXGF04852	Ixeris repens	Ixeris repens	Medicinal Plant
BXGF04856	Erycibe obtusifolia	Erycibe obtusifolia	Medicinal Plant
BXGF04883	Eremophila oppositifolia	Eremophila oppositifolia	Others
BXGF04894	Taxillus yadoriki	Taxillus yadoriki	Others
BXGF04921	Dicentra spectabilis	Dicentra spectabilis	Medicinal Plant
BXGF05172	Scopolia japonica	Scopolia japonica	Medicinal Plant
BXGF05622	Corydalis incisa	Corydalis incisa	Medicinal Plant
BXGF05994	Corydalis yanhusuo	Corydalis yanhusuo	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}