acompound

Showing entry for atractylenolide III

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0013200
Compound Name	atractylenolide III
Structure
Formula	C15H20O3
InchiKey	FBMORZZOJSDNRQ-GLQYFDAESA-N
SMILES	C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C
Inchi	InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
IUPAC	(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Molecular Weight	248.14
Pubchem Id	155948
Chembl Id	CHEMBL486961

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
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Inhibition	'='	50	%
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	RLU	'='	0	-
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Activity	-	-	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	-	-	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	FC	'='	1	-
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'>'	200000	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Inhibition	-	-	-
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	RLU	'='	1	-
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	RLU	'='	1	-
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	IC50	'>'	200000	nM
P06401	BXGT006436	Progesterone receptor	reviewed	Nuclear receptor	PGR	RLU	'='	3	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00402	Opium poppy	Papaver somniferum	Herbs and Spices
BXGF01064	Lepidium apetalum	Lepidium apetalum	Medicinal Plant
BXGF01424	Atractylodes chinensis	Atractylodes chinensis	Medicinal Plant
BXGF02182	Atractylodes lancea	Atractylodes lancea	Medicinal Plant
BXGF02330	Codonopsis pilosula	Codonopsis pilosula	Medicinal Plant
BXGF03162	Atractylodes macrocephala	Atractylodes macrocephala	Medicinal Plant
BXGF03490	Atractylodes macrocephala koidz	Atractylodes macrocephala koidz	Others
BXGF03576	Actinidia deliciosa	Actinidia deliciosa	Medicinal Plant
BXGF04873	Papaver bracteatum	Papaver bracteatum	Medicinal Plant
BXGF05358	Codonopsis radix	Codonopsis radix	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}