acompound

Showing entry for Acetylshikonin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0040114
Compound Name	Acetylshikonin
Structure
Formula	C18H18O6
InchiKey	WNFXUXZJJKTDOZ-OAHLLOKOSA-N
SMILES	CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
Inchi	InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1
IUPAC	[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Molecular Weight	330.11
Pubchem Id	479501
Chembl Id	CHEMBL403516

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
P11387	BXGT007696	DNA topoisomerase 1	reviewed	Enzyme	TOP1	IC50	'='	45000	nM
O75908	BXGT005162	Sterol O-acyltransferase 2	reviewed	Enzyme	SOAT2	IC50	'='	112200	nM
P35610	BXGT009855	Sterol O-acyltransferase 1	reviewed	Enzyme	SOAT1	IC50	'='	128900	nM
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	Inhibition	-	-	-
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	IC50	'='	41400	nM
P19821	BXGT008521	DNA polymerase I, thermostable	reviewed	-	polA	IC50	-	-	-
O14746	BXGT004091	Telomerase reverse transcriptase	reviewed	Enzyme	TERT	IC50	'='	37300	nM

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
BXGF02575	Onosma paniculata	Onosma paniculata	Others
BXGF02744	Strychnos usambarensis	Strychnos usambarensis	Human Edible Plant
BXGF03053	Arnebia guttata	Arnebia guttata	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}