acompound

Showing entry for (-)-Clusin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0024254
Compound Name	(-)-Clusin
Structure
Formula	C22H26O7
InchiKey	SOCNBZCAGNYAED-OKFXBHNASA-N
SMILES	COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC
Inchi	InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1
IUPAC	(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Molecular Weight	402.17
Pubchem Id	44575398
Chembl Id	CHEMBL479701

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	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	-	830	-	-
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	-	>100000	-	-
reviewed	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	82	-	-	-

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
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Ki	'='	82	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Kinact	'='	0	min-1
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	IC50	'>'	100000	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'='	830	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01080	Piper cubeba	Piper cubeba	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}