acompound

Showing entry for Neochlorogenic acid methyl ester

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0040734
Compound Name	Neochlorogenic acid methyl ester
Structure
Formula	C17H20O9
InchiKey	MZNIJRAPCCELQX-NYCIAPANSA-N
SMILES	COC(=O)[C@@]1(O)C[C@@H](O)[C@@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O
Inchi	InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/m1/s1
IUPAC	methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Molecular Weight	368.11
Pubchem Id	46230348
Chembl Id	CHEMBL596924

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
P00690	BXGT005612	Pancreatic alpha-amylase	reviewed	-	AMY2	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01065	Artemisia capillaris	Artemisia capillaris	Medicinal Plant
BXGF01081	Akebia trifoliata	Akebia trifoliata	Medicinal Plant
BXGF02927	Akebia quinata	Akebia quinata	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}