acompound

Showing entry for Cirsimarin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0047923
Compound Name	Cirsimarin
Structure
Formula	C23H24O11
InchiKey	RETJLKUBHXTIGH-FZFRBNDOSA-N
SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
IUPAC	5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular Weight	476.13
Pubchem Id	159460
Chembl Id	CHEMBL517637

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

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
reviewed	BXGT009016	Adenosine receptor A1	reviewed		Adora1	3200	-	-	-
reviewed	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	-	>100000	-	-
reviewed	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed		Akr1b1	-	16218.1	-	-

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
P80457	BXGT011911	Xanthine dehydrogenase/oxidase	reviewed	-	XDH	Inhibition	'='	12	%
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Activity	-	-	-
P47989	BXGT010602	Xanthine dehydrogenase/oxidase	reviewed	Enzyme	XDH	IC50	'>'	100000	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Ki	'='	3200	nM
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Activity	'='	2	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04705	Abrus precatorius	Abrus precatorius	Medicinal Plant
BXGF05052	microtea debilis	microtea debilis	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}