acompound

Showing entry for Zerumbone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0028680
Compound Name	Zerumbone
Structure
Formula	C15H22O
InchiKey	GIHNTRQPEMKFKO-SKTNYSRSSA-N
SMILES	C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C
Inchi	InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
IUPAC	(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Molecular Weight	218.17
Pubchem Id	5470187
Chembl Id	CHEMBL245412

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	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	-	21800	-	-
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	-	>100000	-	-
reviewed	BXGT006731	Zinc finger protein GLI1	reviewed		GLI1	-	7100	-	-
reviewed	BXGT007534	Zinc finger protein GLI2	reviewed		GLI2	-	910	-	-

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
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	4	%
P08151	BXGT006731	Zinc finger protein GLI1	reviewed	-	GLI1	IC50	'='	7100	nM
Q45614	BXGT014621	Sensor histidine kinase WalK	reviewed	-	walK	IC50	'>'	500	ug.mL-1
P10070	BXGT007534	Zinc finger protein GLI2	reviewed	-	GLI2	IC50	'='	910	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	IC50	'>'	100000	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'='	21800	nM
P12527	BXGT007824	Arachidonate 5-lipoxygenase	reviewed	-	Alox5	Inhibition	'='	0	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	-4	%
Q05397	BXGT012815	Focal adhesion kinase 1	reviewed	Kinase	PTK2	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00068	Turmeric	Curcuma longa	Herbs and Spices
BXGF01246	Ligularia macrophylla	Ligularia macrophylla	Others
BXGF01382	Zingiber aromaticum	Zingiber aromaticum	Medicinal Plant
BXGF05319	Lindera aggregata	Lindera aggregata	Others
BXGF05383	Alpinia galanga	Alpinia galanga	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}