acompound

Showing entry for Thebaine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0023527
Compound Name	Thebaine
Structure
Formula	C19H21NO3
InchiKey	FQXXSQDCDRQNQE-VMDGZTHMSA-N
SMILES	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC
Inchi	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1
IUPAC	(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Molecular Weight	311.15
Pubchem Id	5324289
Chembl Id	CHEMBL403893

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

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
A0A2U9GGW3	BXGT024611	Thebaine synthase 2	reviewed	THS2	-	-	-	-	-

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	BXGT019692	Mas-related G-protein coupled receptor member X2	reviewed	G-protein coupled receptor	MRGPRX2	-	-	-	76000
reviewed	BXGT019692	Mas-related G-protein coupled receptor member X2	reviewed	G-protein coupled receptor	MRGPRX2	-	-	-	11000

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
P35372	BXGT009823	Mu-type opioid receptor	reviewed	G-protein coupled receptor	OPRM1	EC50	'='	5600	nM
P35372	BXGT009823	Mu-type opioid receptor	reviewed	G-protein coupled receptor	OPRM1	Ki	'='	7400	nM
P35372	BXGT009823	Mu-type opioid receptor	reviewed	G-protein coupled receptor	OPRM1	Emax	'='	76	%

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
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}