acompound

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

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0026681
Compound Name	2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One;Hydrate
Structure
Formula	C27H30O16.H2O
InchiKey	PGHSKTKIQIBATG-ZAAWVBGYSA-N
SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O
Inchi	InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1
IUPAC	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate
Molecular Weight	610.15
Pubchem Id	45479757
Chembl Id	CHEMBL1883743

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	-	6513	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	-	7620	nM
Q63470	BXGT016073	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	reviewed	-	Dyrk1a	AC50	'='	4076	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	2059	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	89125	nM
Q13671	BXGT013391	Ras and Rab interactor 1	reviewed	Enzyme modulator	RIN1	IC50	'>'	73464	nM
P00519	BXGT005570	Tyrosine-protein kinase ABL1	reviewed	Kinase	ABL1	IC50	'>'	73464	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	'='	7620	nM
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	11220	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	39810	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
BXGF06238	Gardenia jasminoides	Gardenia jasminoides	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}