acompound

Showing entry for Trans-(7R,8R)-3-Methoxy-1'-Carboxy-4',7-Epoxy-8,3'-Oxyneolignan-4,9-Diol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0053769
Compound Name	Trans-(7R,8R)-3-Methoxy-1'-Carboxy-4',7-Epoxy-8,3'-Oxyneolignan-4,9-Diol
Structure
Formula	C17H16O7
InchiKey	MKLYIYQQEIPMNR-HZPDHXFCSA-N
SMILES	OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)C(=O)O
Inchi	InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1
IUPAC	(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Molecular Weight	332.09
Pubchem Id	72947031
Chembl Id	CHEMBL3088130

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	-	19560	-	-

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
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	19560	nM

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}