acompound

Showing entry for Dimethylacrylshikonin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039870
Compound Name	Dimethylacrylshikonin
Structure
Formula	C21H22O6
InchiKey	BATBOVZTQBLKIL-QGZVFWFLSA-N
SMILES	CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C
Inchi	InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
IUPAC	[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Molecular Weight	370.14
Pubchem Id	479499
Chembl Id	CHEMBL267024

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	'='	77000	nM
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	Inhibition	-	-	-
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	IC50	'='	47300	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	6	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	22	%

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
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}