acompound

Showing entry for 6-O-Z-pcoumaroyl scandoside methyl ester

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0029238
Compound Name	6-O-Z-pcoumaroyl scandoside methyl ester
Structure
Formula	C26H30O13
InchiKey	ABYPZHZWILXERF-HVZPATBJSA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C\c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4-/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1
IUPAC	methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular Weight	550.17
Pubchem Id	44584783
Chembl Id	CHEMBL499411

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	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	-	>100000	-	-

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
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	Inhibition	'='	2	%
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	IC50	'>'	100000	nM
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	Inhibition	'='	6	%
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	Inhibition	'='	13	%
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	Inhibition	'='	20	%
P08246	BXGT006756	Neutrophil elastase	reviewed	Enzyme	ELANE	Inhibition	'='	0	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02052	Oldenlandia diffusa	Oldenlandia diffusa	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}