acompound

Showing entry for 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0010190
Compound Name	9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen
Structure
Formula	C22H24O5
InchiKey	OQHQALGVQDTJDN-XNTDXEJSSA-N
SMILES	COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2
Inchi	InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+
IUPAC	4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one
Molecular Weight	368.42
Pubchem Id	6440422
Chembl Id	CHEMBL1934195

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	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	13700	-	-	-
reviewed	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	102700	-	-	-
reviewed	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	-	9900	-	-

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
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Inhibition	-	-	-
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	IC50	'='	9900	nM
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Ki	'='	13700	nM
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Ki	'='	102700	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00811	Citrus		Fruits

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}