acompound

Showing entry for Isobutylshikonin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0032049
Compound Name	Isobutylshikonin
Structure
Formula	C20H22O6
InchiKey	BVRYLTBIGIAADD-MRXNPFEDSA-N
SMILES	CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C
Inchi	InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
IUPAC	[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Molecular Weight	358.14
Pubchem Id	479500
Chembl Id	CHEMBL9416

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
P35610	BXGT009855	Sterol O-acyltransferase 1	reviewed	Enzyme	SOAT1	Inhibition	'='	32	%
P11387	BXGT007696	DNA topoisomerase 1	reviewed	Enzyme	TOP1	IC50	'='	84000	nM
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	IC50	'='	40500	nM
Q9IGQ6	BXGT020791	Neuraminidase	reviewed	-	NA	Inhibition	-	-	-
O75908	BXGT005162	Sterol O-acyltransferase 2	reviewed	Enzyme	SOAT2	IC50	'='	57500	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01134	Arnebia euchroma	Arnebia euchroma	Medicinal Plant
BXGF01230	Lithospermum erythrorhizon	Lithospermum erythrorhizon	Medicinal Plant
BXGF03053	Arnebia guttata	Arnebia guttata	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}