acompound

Showing entry for agnuside

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050757
Compound Name	agnuside
Structure
Formula	C22H26O11
InchiKey	GLACGTLACKLUJX-QNAXTHAFSA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1
IUPAC	[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Molecular Weight	466.15
Pubchem Id	442416
Chembl Id	CHEMBL483223

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
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	Inhibition	'='	40	%
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	Inhibition	'='	40	%
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	Activity	-	-	-
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	Inhibition	'='	43	%
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Inhibition	'<='	30	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01868	Vitex negundo	Vitex negundo	Medicinal Plant
BXGF02047	Vitex rotundifolia	Vitex rotundifolia	Medicinal Plant
BXGF03249	Vitex trifolia	Vitex trifolia	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}