acompound

Showing entry for 4'-O-Beta-D-Glucosyl-9-O-(6' '-Deoxysaccharosyl)Olivil

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0046208
Compound Name	4'-O-Beta-D-Glucosyl-9-O-(6' '-Deoxysaccharosyl)Olivil
Structure
Formula	C38H54O22
InchiKey	NVEGRZMDXHGAHQ-ZBBDYMFJSA-N
SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)CO[C@@H]([C@H]2COC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-
IUPAC	(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]
Molecular Weight	862.31
Pubchem Id	21591949
Chembl Id	CHEMBL501388

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	BXGT009016	Adenosine receptor A1	reviewed		Adora1	-	-	-	3980
reviewed	BXGT009016	Adenosine receptor A1	reviewed		Adora1	5280	-	-	-
reviewed	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	26	-	-	-
reviewed	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	23600	-	-	-
reviewed	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	31000	-	-	-

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
P30542	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	Ki	'='	26	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Ki	'='	5280	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Inhibition	'='	80	%
P30543	BXGT009437	Adenosine receptor A2a	reviewed	-	Adora2a	Inhibition	'='	49	%
P30542	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	Ki	'='	31000	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	EC50	'='	3980	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Activity	'='	126	%
P30542	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	Ki	'='	23600	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02444	Valeriana officinalis	Valeriana officinalis	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}