acompound

Showing entry for Episesamin Dicatechol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0034326
Compound Name	Episesamin Dicatechol
Structure
Formula	C18H18O6
InchiKey	OQSOTSIYXPYTRE-GNTOHDJUSA-N
SMILES	Oc1ccc(cc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O
Inchi	InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17-,18+/m0/s1
IUPAC	4-[(3R,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol
Molecular Weight	330.11
Pubchem Id	53321379
Chembl Id	CHEMBL1688937

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	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed		PTPN1	-	21860	-	-

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
O54968	BXGT004738	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	Activity	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Drug metabolism	-	-	-
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	Drug metabolism	-	-	-
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	21860	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Drug metabolism	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05257	Morinda citrifolia	Morinda citrifolia	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}