acompound

Showing entry for (2S,3S,11Bs)-2-[[(1R)-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]-3-Ethyl-9,10-Dimethoxy-2,3,4,6,7,11B-Hexahydro-1H-Benzo[A]Quinolizine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0051096
Compound Name	(2S,3S,11Bs)-2-[[(1R)-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]-3-Ethyl-9,10-Dimethoxy-2,3,4,6,7,11B-Hexahydro-1H-Benzo[A]Quinolizine
Structure
Formula	C29H40N2O4
InchiKey	AUVVAXYIELKVAI-UWBTVBNJSA-N
SMILES	CC[C@@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
Inchi	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m1/s1
IUPAC	(2S,3S,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Molecular Weight	480.3
Pubchem Id	11865425
Chembl Id	CHEMBL1325269

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
P28482	BXGT009263	Mitogen-activated protein kinase 1	reviewed	Kinase	MAPK1	Potency	'='	31622	nM
O15296	BXGT004148	Arachidonate 15-lipoxygenase B	reviewed	Enzyme	ALOX15B	Potency	-	10000	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	31622	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	1122	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	33	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	35481	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	35481	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	28183	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01086	Hedera helix	Hedera helix	Medicinal Plant
BXGF01837	Iris tectorum	Iris tectorum	Medicinal Plant
BXGF04334	Carapichea ipecacuanha	Carapichea ipecacuanha	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}