acompound

Showing entry for atractylenolide I

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0047523
Compound Name	atractylenolide I
Structure
Formula	C15H18O2
InchiKey	ZTVSGQPHMUYCRS-SWLSCSKDSA-N
SMILES	C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C
Inchi	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
IUPAC	(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
Molecular Weight	230.13
Pubchem Id	5321018
Chembl Id	CHEMBL449520

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	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	>200000	-	-
reviewed	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	-	>200000	-	-

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
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'>'	200000	nM
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	IC50	'>'	200000	nM
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01424	Atractylodes chinensis	Atractylodes chinensis	Medicinal Plant
BXGF02182	Atractylodes lancea	Atractylodes lancea	Medicinal Plant
BXGF03162	Atractylodes macrocephala	Atractylodes macrocephala	Medicinal Plant
BXGF03490	Atractylodes macrocephala koidz	Atractylodes macrocephala koidz	Others

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}