acompound

Showing entry for Deoxyshikonin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041182
Compound Name	Deoxyshikonin
Structure
Formula	C16H16O4
InchiKey	VOMDIEGPEURZJO-UHFFFAOYSA-N
SMILES	CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C
Inchi	InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
IUPAC	5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
Molecular Weight	272.1
Pubchem Id	98914
Chembl Id	CHEMBL486627

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

n.a

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

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
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	Inhibition	-	-	-
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	IC50	'='	63400	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	1	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	-2	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01110	Eucalyptus coccifera	Eucalyptus coccifera	Others
BXGF01134	Arnebia euchroma	Arnebia euchroma	Medicinal Plant
BXGF01230	Lithospermum erythrorhizon	Lithospermum erythrorhizon	Medicinal Plant
BXGF01491	Alkanna cappadocica	Alkanna cappadocica	Medicinal Plant
BXGF03053	Arnebia guttata	Arnebia guttata	Medicinal Plant
BXGF03893	Schisandra rubriflora	Schisandra rubriflora	Medicinal Plant
BXGF05834	Schisandra sphenanthera	Schisandra sphenanthera	Medicinal Plant
BXGF05977	Schisandra chinensis	Schisandra chinensis	Medicinal Plant
BXGF06175	Rhizomnium magnifolium	Rhizomnium magnifolium	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}