acompound

Showing entry for (S)-2-((2S,3S)-4-(3-((R)-1-Carboxy-2-(3,4-Dihydroxyphenyl)Ethoxy)-3-Oxoprop-1-Enyl)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyloxy)-3-(3,4-Dihydroxyphenyl)Propanoic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0043834
Compound Name	(S)-2-((2S,3S)-4-(3-((R)-1-Carboxy-2-(3,4-Dihydroxyphenyl)Ethoxy)-3-Oxoprop-1-Enyl)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyloxy)-3-(3,4-Dihydroxyphenyl)Propanoic Acid
Structure
Formula	C36H30O16
InchiKey	SNKFFCBZYFGCQN-ZQDRKSDISA-N
SMILES	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O
Inchi	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31
IUPAC	(2R)-2-[(E)-3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Molecular Weight	718.15
Pubchem Id	13991587
Chembl Id	CHEMBL2261308

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
P07943	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed	-	Akr1b1	IC50	'='	2630	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00111	Cornmint	Mentha arvensis	Herbs and Spices
BXGF01716	Mentha canadensis	Mentha canadensis	Medicinal Plant
BXGF04698	Isodon rubescens	Isodon rubescens	Others
BXGF05526	Salvia miltiorrhiza	Salvia miltiorrhiza	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}