acompound

Showing entry for 4-Methylaesculetin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0002730
Compound Name	4-Methylaesculetin
Structure
Formula	C10H8O4
InchiKey	KVOJTUXGYQVLAJ-UHFFFAOYSA-N
SMILES	CC1=CC(=O)OC2=C1C=C(O)C(O)=C2
Inchi	InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
IUPAC	6,7-dihydroxy-4-methyl-2H-chromen-2-one
Molecular Weight	192.17
Pubchem Id	5319502
Chembl Id	CHEMBL313244

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	BXGT010304	Serine/threonine-protein kinase mTOR	reviewed	Kinase	MTOR	-	-	1500000	-
reviewed	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	-	246000	-	-
reviewed	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	-	64400	-	-
reviewed	BXGT012549	Sorbitol dehydrogenase	reviewed	Enzyme	SORD	-	212000	-	-

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
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	121	%
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	25118	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	15848	nM
Q00796	BXGT012549	Sorbitol dehydrogenase	reviewed	Enzyme	SORD	IC50	'='	212000	nM
P9WH09	BXGT012284	dTDP-4-dehydrorhamnose reductase	reviewed	-	rmlD	Inhibition	-	-	-
P42345	BXGT010304	Serine/threonine-protein kinase mTOR	reviewed	Kinase	MTOR	Kd	'='	1500000	nM
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	15848	nM
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	3981	nM
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	15848	nM
P10828	BXGT007624	Thyroid hormone receptor beta	reviewed	Nuclear receptor	THRB	Potency	'='	70	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	10000	nM
P47989	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	IC50	'='	246000	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	110	%
P15121	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	IC50	'='	64400	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00013	Dill	Anethum graveolens	Herbs and Spices

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}