acompound

Showing entry for Scoparic Acid A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0021987
Compound Name	Scoparic Acid A
Structure
Formula	C27H36O5
InchiKey	GIQOHSBJFWWSAH-ZYEVQTAUSA-N
SMILES	OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)\C
Inchi	InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1
IUPAC	(1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Molecular Weight	440.26
Pubchem Id	44584621
Chembl Id	CHEMBL478591

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	BXGT009974	Peroxisome proliferator-activated receptor gamma	reviewed		Pparg	-	-	-	>100000

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
P37238	BXGT009974	Peroxisome proliferator-activated receptor gamma	reviewed	-	Pparg	Emax	-	-	-
A3KMY8	BXGT001166	Beta-glucuronidase	unreviewed	-	GUSB	IC50	'='	6800	nM
A3KMY8	BXGT001166	Beta-glucuronidase	unreviewed	-	GUSB	Km	'='	14300000	nM
A3KMY8	BXGT001166	Beta-glucuronidase	unreviewed	-	GUSB	Inhibition	'='	5	%
P37238	BXGT009974	Peroxisome proliferator-activated receptor gamma	reviewed	-	Pparg	EC50	'>'	100000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02003	Scoparia dulcis	Scoparia dulcis	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}