acompound

Showing entry for Betonicine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0020694
Compound Name	Betonicine
Structure
Formula	C7H13NO3
InchiKey	MUNWAHDYFVYIKH-NTSWFWBYSA-N
SMILES	O[C@H]1C[C@@H]([N+](C1)(C)C)C(=O)[O-]
Inchi	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1
IUPAC	(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Molecular Weight	159.09
Pubchem Id	6604261
Chembl Id	CHEMBL1373466

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
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Potency	'='	7943	nM
P10828	BXGT007624	Thyroid hormone receptor beta	reviewed	Nuclear receptor	THRB	Potency	'='	1412	nM
P02545	BXGT005889	Prelamin-A/C	reviewed	-	LMNA	Potency	'='	70	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	89	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	105	%
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	-	-	-
P02791	BXGT005965	Ferritin light chain	reviewed	-	FTL	Potency	'='	2511	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03618	Marrubium vulgare	Marrubium vulgare	Medicinal Plant
BXGF03933	Achillea millefolium	Achillea millefolium	Medicinal Plant
BXGF04528	Achillea moschata	Achillea moschata	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}