acompound

Showing entry for 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One;Hydrate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0029598
Compound Name	2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One;Hydrate
Structure
Formula	C21H20O11.H2O
InchiKey	UGZLJOKGLBVBHF-IKGPWECESA-N
SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O
Inchi	InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8;/h2-7,15,17-18,21-26,28-29H,1H3;1H2/t7-,15-,17+,18+,21-;/m0./s1
IUPAC	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;hydrate
Molecular Weight	448.1
Pubchem Id	16219923
Chembl Id	CHEMBL1707283

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
Q9Y253	BXGT022216	DNA polymerase eta	reviewed	-	POLH	Potency	-	100000	nM
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	15848	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	103	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	'='	5590	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	-	5590	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	89125	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	29092	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	79432	nM
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	44668	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	50118	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00337	Ginkgo nuts	Ginkgo biloba	Herbs and Spices

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}