acompound

Showing entry for Quercetin 3-(2,6-O-digalloylgalactoside)

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0053521
Compound Name	Quercetin 3-(2,6-O-digalloylgalactoside)
Structure
Formula	C35H28O20
InchiKey	YMGFSEXNBFRWPP-LMTGLJIISA-N
SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O
Inchi	InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27+,29+,32-,35+/m1/s1
IUPAC	[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Weight	768.12
Pubchem Id	10440177
Chembl Id	CHEMBL443442

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
Q76353	BXGT016849	Integrase	unreviewed	-		IC50	'='	24	ug.mL-1

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01711	Hypericum mysorense	Hypericum mysorense	Medicinal Plant
BXGF02707	Leontopodium nanum	Leontopodium nanum	Others
BXGF02736	Larix decidua	Larix decidua	Medicinal Plant
BXGF02829	Strophanthus preussii	Strophanthus preussii	Others
BXGF03677	Cynoglossum germanicum	Cynoglossum germanicum	Others

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}