acompound

Showing entry for methyl dihydromelilotoside

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0042810
Compound Name	methyl dihydromelilotoside
Structure
Formula	C16H22O8
InchiKey	UYKGMAOEQCYKNA-YMILTQATSA-N
SMILES	OC[C@H]1O[C@@H](Oc2ccccc2CCC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C16H22O8/c1-22-12(18)7-6-9-4-2-3-5-10(9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-5,11,13-17,19-21H,6-8H2,1H3/t11-,13-,14+,15-,16-/m1/s1
IUPAC	methyl 3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
Molecular Weight	342.13
Pubchem Id	46881368
Chembl Id	CHEMBL1087939

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	BXGT004563	Polyphenol oxidase 2	reviewed		PPO2	-	630000	-	-

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
P47989	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	Inhibition	'='	22	%
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	IC50	'='	630000	nM
P47989	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	IC50	'>'	50	ug.mL-1

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05005	Cinnamomum cassia	Cinnamomum cassia	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}