acompound

Showing entry for (2S,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-Chromen-4-Yl]-3,4-Dihydro-2H-Chromene-3,5,7-Triol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0022028
Compound Name	(2S,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-Chromen-4-Yl]-3,4-Dihydro-2H-Chromene-3,5,7-Triol
Structure
Formula	C30H26O12
InchiKey	XFZJEEAOWLFHDH-LEZVGZISSA-N
SMILES	Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
Inchi	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29-/m1/s1
IUPAC	(2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular Weight	578.14
Pubchem Id	3246477
Chembl Id	CHEMBL1590914

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
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	'='	2511	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	1000	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	-	-	-
P16050	BXGT008184	Arachidonate 15-lipoxygenase	reviewed	Enzyme	ALOX15	Potency	'='	3981	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00016	Peanut	Arachis hypogaea	Nuts
BXGF01167	Tripterygium hypoglaucum	Tripterygium hypoglaucum	Others
BXGF04235	Rubus chingii	Rubus chingii	Food Plant
BXGF05831	Rosa laevigata	Rosa laevigata	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}