acompound

Showing entry for EC-1-1

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0020437
Compound Name	EC-1-1
Structure
Formula	C19H18O6
InchiKey	CGEORJKFOZSMEZ-WXPXUSHHSA-N
SMILES	Oc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2
Inchi	InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19-/m0/s1
IUPAC	4-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol
Molecular Weight	342.11
Pubchem Id	46917405
Chembl Id	CHEMBL3527427

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
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Drug metabolism	'='	0	nmol/min
P21964	BXGT008714	Catechol O-methyltransferase	reviewed	Enzyme	COMT	Km	'='	2400	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Drug metabolism	-	-	-
P22734	BXGT008799	Catechol O-methyltransferase	reviewed	-	Comt	Km	'='	7700	nM
P16662	BXGT008253	UDP-glucuronosyltransferase 2B7	reviewed	-	UGT2B7	Drug metabolism	-	-	-
P21964	BXGT008714	Catechol O-methyltransferase	reviewed	Enzyme	COMT	Vmax	'='	0	nmol/min
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	Drug metabolism	'='	0	nmol/min
P22734	BXGT008799	Catechol O-methyltransferase	reviewed	-	Comt	Vmax	'='	3	nmol/min
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Kcat	'='	15	/min
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Drug metabolism	'='	9	nmol/min
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Km	'='	7300	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01773	Garcinia oligantha	Garcinia oligantha	Others
BXGF02144	Iris spuria	Iris spuria	Medicinal Plant
BXGF02194	Eucalyptus hybrid	Eucalyptus hybrid	Others
BXGF02364	Aconitum episcopale	Aconitum episcopale	Others
BXGF05181	Ardisia arborescens	Ardisia arborescens	Medicinal Plant
BXGF05844	Rubus trifidus	Rubus trifidus	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}