acompound

Showing entry for [(8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro[2,3-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041284
Compound Name	[(8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro[2,3-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate
Structure
Formula	C21H22O7
InchiKey	FFCDTHIJWHJUQJ-JZWAJAMXSA-N
SMILES	C/C=C(\C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)/C
Inchi	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
IUPAC	[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Molecular Weight	386.14
Pubchem Id	5317013
Chembl Id	CHEMBL1302068

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	20596	nM
P53350	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	Kinase	PLK1	Potency	-	5323	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	18356	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	39810	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	31622	nM
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	31622	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	145	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	3162	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01442	Torilis japonica	Torilis japonica	Medicinal Plant
BXGF02065	Cnidium monnieri	Cnidium monnieri	Medicinal Plant
BXGF05165	Ruta graveolens	Ruta graveolens	Medicinal Plant
BXGF06128	Cnidium monieri	Cnidium monieri	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}