acompound

Showing entry for Neorautenol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039749
Compound Name	Neorautenol
Structure
Formula	C20H18O4
InchiKey	OGFFMQWYZCTXCM-KXBFYZLASA-N
SMILES	Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1cc1C=CC(Oc1c2)(C)C
Inchi	InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
IUPAC
Molecular Weight	322.12
Pubchem Id	11500744
Chembl Id	CHEMBL1098728

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	BXGT007573	Sialidase	reviewed		nanH	21740	-	-	-
reviewed	BXGT007573	Sialidase	reviewed		nanH	-	19820	-	-
reviewed	BXGT007427	Sialidase	reviewed		nanH	-	53110	-	-
reviewed	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed		PTPN1	-	7600	-	-

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
P10481	BXGT007573	Sialidase	reviewed	-	nanH	Ki	'='	21740	nM
P10481	BXGT007573	Sialidase	reviewed	-	nanH	Inhibition	-	-	-
P10481	BXGT007573	Sialidase	reviewed	-	nanH	Activity	-	-	-
P10481	BXGT007573	Sialidase	reviewed	-	nanH	Inhibition	'='	91	%
P10481	BXGT007573	Sialidase	reviewed	-	nanH	Inhibition	'='	9	%
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	7600	nM
P0C6E9	BXGT007427	Sialidase	reviewed	-	nanH	IC50	'='	53110	nM
P10481	BXGT007573	Sialidase	reviewed	-	nanH	IC50	'='	19820	nM
P0C6E9	BXGT007427	Sialidase	reviewed	-	nanH	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF06042	Erythrina abyssinica	Erythrina abyssinica	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}