acompound

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

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0020870
Compound Name	5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One
Structure
Formula	C28H32O16
InchiKey	UIDGLYUNOUKLBM-PRGLGRKWSA-N
SMILES	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
Inchi	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27?,28-/m0/s1
IUPAC	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Weight	624.17
Pubchem Id	44143977
Chembl Id	CHEMBL1711509

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
Q63470	BXGT016073	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	reviewed	-	Dyrk1a	AC50	'='	4621	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	20587	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	-	7960	nM
P43220	BXGT010367	Glucagon-like peptide 1 receptor	reviewed	G-protein coupled receptor	GLP1R	Potency	-	3162	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	130	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	89125	nM
P07237	BXGT006576	Protein disulfide-isomerase	reviewed	-	P4HB	AC50	'='	7960	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00087	Sea-buckthornberry	Hippophae rhamnoides	Fruits
BXGF02381	Glycyrrhiza inflata	Glycyrrhiza inflata	Medicinal Plant
BXGF03152	Sophora japonica	Sophora japonica	Medicinal Plant
BXGF04872	Glycyrrhiza glabra	Glycyrrhiza glabra	Medicinal Plant
BXGF05790	Glycyrrhiza uralensis	Glycyrrhiza uralensis	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}