acompound

Showing entry for 4-O-butylpaeoniflorin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044659
Compound Name	4-O-butylpaeoniflorin
Structure
Formula	C27H36O11
InchiKey	WZGDJBIFNLWZEF-POZPPLBNSA-N
SMILES	CCCCO[C@@]12OC3[C@@]4([C@@H]2C[C@]4([C@](C1)(O3)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
Inchi	InChI=1S/C27H36O11/c1-3-4-10-34-26-13-24(2)27(36-22-20(31)19(30)18(29)16(12-28)35-22)11-17(26)25(27,23(37-24)38-26)14-33-21(32)15-8-6-5-7-9-15/h5-9,16-20,22-23,28-31H,3-4,10-14H2,1-2H3/t16-,17+,18-,19+,20-,22+,23?,24+,25+,26-,27-/m1/s1
IUPAC
Molecular Weight	536.23
Pubchem Id	44253994
Chembl Id	CHEMBL1078184

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	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed		Akr1b1	-	36200	-	-

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	'='	36200	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03488	Paeonia suffruticosa	Paeonia suffruticosa	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}