acompound

Showing entry for praeruptorin A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039829
Compound Name	praeruptorin A
Structure
Formula	C21H22O7
InchiKey	XGPBRZDOJDLKOT-CIRUDOSSSA-N
SMILES	C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C
Inchi	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1
IUPAC	[(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Molecular Weight	386.14
Pubchem Id	38347601
Chembl Id	CHEMBL3577347

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
P0DP26	BXGT007522	Calmodulin-1	reviewed	-	Calm1	Inhibition	-	-	-
P62157	BXGT011410	Calmodulin	reviewed	-	CALM	Activity	-	-	-
O35235	BXGT004518	Tumor necrosis factor ligand superfamily member 11	reviewed	-	Tnfsf11	Inhibition	-	-	-
P0DP23	BXGT007520	Calmodulin-1	reviewed	-	CALM1	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02030	Angelica decursiva	Angelica decursiva	Medicinal Plant
BXGF05260	Peucedanum praeruptorum	Peucedanum praeruptorum	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}