acompound

Showing entry for Bavachinin A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0021948
Compound Name	Bavachinin A
Structure
Formula	C21H22O4
InchiKey	VOCGSQHKPZSIKB-FQEVSTJZSA-N
SMILES	COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O
Inchi	InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
IUPAC	(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular Weight	338.15
Pubchem Id	10337211
Chembl Id	CHEMBL1551302

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	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	221	-	-	-
reviewed	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	-	617	-	-
reviewed	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	-	3470	-	-
reviewed	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	-	4310	-	-

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
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	16833	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	22387	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	22387	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	31622	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	4	%
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	IC50	'='	616	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	11220	nM
P11021	BXGT007644	Endoplasmic reticulum chaperone BiP	reviewed	-	HSPA5	Potency	-	25118	nM
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	IC50	'='	3470	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	23	%
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	Ki	'='	221	nM
O00748	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	IC50	'='	4310	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04734	Cullen corylifolium	Cullen corylifolium	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}