acompound

Showing entry for Tetrahydroalstonine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0026219
Compound Name	Tetrahydroalstonine
Structure
Formula	C21H24N2O3
InchiKey	GRTOGORTSDXSFK-DLLGKBFGSA-N
SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C
Inchi	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
IUPAC
Molecular Weight	352.18
Pubchem Id	72340
Chembl Id	CHEMBL498734

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

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	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	1100	-	-	-

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	70794	nM
O97447	BXGT005436	Putative fructose-1,6-bisphosphate aldolase	unreviewed	-	ald	Potency	'='	5000	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	25118	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	25118	nM
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	16833	nM
Q92830	BXGT019379	Histone acetyltransferase KAT2A	reviewed	-	KAT2A	Potency	-	39810	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'>'	200	ug.mL-1
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	22	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	89	%
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Ki	'='	1100	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01426	Cornus officinalis	Cornus officinalis	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}