acompound

Showing entry for (2S,3R)-2,3-Dihydroxy-3-isobutylbutanedioic acid 1-[4-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl]4-[4-(beta-D-glucopyranosyloxy)benzyl] ester

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0040419
Compound Name	(2S,3R)-2,3-Dihydroxy-3-isobutylbutanedioic acid 1-[4-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl]4-[4-(beta-D-glucopyranosyloxy)benzyl] ester
Structure
Formula	C40H56O23
InchiKey	HXHMNGUKVTUZRV-SWESFGSRSA-N
SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)COC(=O)[C@H]([C@@](C(=O)OCc3ccc(cc3)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(CC(C)C)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C40H56O23/c1-17(2)11-40(55,39(54)58-15-19-5-9-20(10-6-19)59-37-32(50)29(47)26(44)23(13-42)62-37)34(52)35(53)56-14-18-3-7-21(8-4-18)60-38-33(51)30(48)27(45)24(63-38)16-57-36-31(49)28(46)25(43)22(12-41)61-36/h3-10,17,22-34,36-38,41-52,55H,11-16H2,1
IUPAC	1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy
Molecular Weight	904.32
Pubchem Id	24879064
Chembl Id	CHEMBL2368579

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
P37136	BXGT009967	Acetylcholinesterase	reviewed	-	Ache	Activity	-	-	-
P19643	BXGT008505	Amine oxidase [flavin-containing] B	reviewed	-	Maob	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01504	Gymnadenia conopsea	Gymnadenia conopsea	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}