acompound

Showing entry for 2-(3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydro-Indolo[2,3-A]Quinolizin-2-Yl)-3-Methoxy-Acrylic Acid Methyl Ester

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0018955
Compound Name	2-(3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydro-Indolo[2,3-A]Quinolizin-2-Yl)-3-Methoxy-Acrylic Acid Methyl Ester
Structure
Formula	C23H30N2O4
InchiKey	LELBFTMXCIIKKX-QVRQZEMUSA-N
SMILES	CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC
Inchi	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
IUPAC	methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Molecular Weight	398.22
Pubchem Id	3034396
Chembl Id	CHEMBL299031

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
P41143	BXGT010223	Delta-type opioid receptor	reviewed	G-protein coupled receptor	OPRD1	Relative affinity	'='	10	%
P41144	BXGT010224	Kappa-type opioid receptor	reviewed	-	OPRK1	Ki	'>'	1000	nM
P41144	BXGT010224	Kappa-type opioid receptor	reviewed	-	OPRK1	Relative affinity	'='	0	%
P41143	BXGT010223	Delta-type opioid receptor	reviewed	G-protein coupled receptor	OPRD1	Ki	'='	60	nM
P97266	BXGT012199	Mu-type opioid receptor	reviewed	-	OPRM1	Ki	'='	7	nM
P41144	BXGT010224	Kappa-type opioid receptor	reviewed	-	OPRK1	Ki	'='	1096	nM
P97266	BXGT012199	Mu-type opioid receptor	reviewed	-	OPRM1	Ki	'='	7	nM
P97266	BXGT012199	Mu-type opioid receptor	reviewed	-	OPRM1	Relative affinity	'='	88	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00954	Ixeris chinensis	Ixeris chinensis	Medicinal Plant
BXGF02095	Mitragyna speciosa	Mitragyna speciosa	Medicinal Plant
BXGF02983	Penstemon gentianoides	Penstemon gentianoides	Medicinal Plant
BXGF04067	Anthyllis onobrychoides	Anthyllis onobrychoides	Others
BXGF05237	Knautia montana	Knautia montana	Others
BXGF05597	Picris conyzoides	Picris conyzoides	Others
BXGF06025	Euphorbia pannonica	Euphorbia pannonica	Others
BXGF06048	Cryptocarya lividula	Cryptocarya lividula	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}