acompound

Showing entry for [(3R,4R)-6-Methoxy-1-Oxo-3-Pentyl-3,4-Dihydroisochromen-4-Yl] Acetate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041843
Compound Name	[(3R,4R)-6-Methoxy-1-Oxo-3-Pentyl-3,4-Dihydroisochromen-4-Yl] Acetate
Structure
Formula	C17H22O5
InchiKey	XFZDFYYRUDDKBS-HZPDHXFCSA-N
SMILES	CCCCC[C@H]1OC(=O)c2c([C@H]1OC(=O)C)cc(cc2)OC
Inchi	InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
IUPAC	[(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate
Molecular Weight	306.15
Pubchem Id	24796588
Chembl Id	CHEMBL529220

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	BXGT006265	Cytochrome P450 1A1	reviewed	Enzyme	CYP1A1	-	38000	-	-
reviewed	BXGT007592	Cytochrome P450 2C8	reviewed		CYP2C8	-	>65000	-	-
reviewed	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	-	>65000	-	-

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
P10632	BXGT007592	Cytochrome P450 2C8	reviewed	-	CYP2C8	IC50	'>'	65000	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'>'	65000	nM
P04798	BXGT006265	Cytochrome P450 1A1	reviewed	Enzyme	CYP1A1	IC50	'='	38000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04556	Xyris pterygoblephara	Xyris pterygoblephara	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}