acompound

Showing entry for Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0042511
Compound Name	Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside
Structure
Formula	C28H34O15
InchiKey	YWKLZOGFDAIZCI-FQMHKDNFSA-N
SMILES	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
Inchi	InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1
IUPAC	[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight	610.19
Pubchem Id	51042402
Chembl Id	CHEMBL1689259

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	BXGT007717	Aromatase	reviewed	Enzyme	CYP19A1	-	26800	-	-

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
P05979	BXGT006400	Prostaglandin G/H synthase 1	reviewed	-	PTGS1	Inhibition	-	-	-
P11511	BXGT007717	Aromatase	reviewed	Enzyme	CYP19A1	IC50	'='	26800	nM
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02903	Lepisorus contortus	Lepisorus contortus	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}