acompound

Showing entry for (3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-Heptane 3-O-Beta-D-Glucopyranoside

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0051024
Compound Name	(3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-Heptane 3-O-Beta-D-Glucopyranoside
Structure
Formula	C25H34O10
InchiKey	YPTMXINWVADWFE-ULBMCJIESA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-15-5-10-19(29)20(30)11-15)12-17(28)8-3-14-1-6-16(27)7-2-14/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1
IUPAC	(2R,3R,4S,5S,6R)-2-[(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	494.22
Pubchem Id	11071056
Chembl Id	CHEMBL458899

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	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	-	-	-	15600
reviewed	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	-	-	-	>50000
reviewed	BXGT012945	Peroxisome proliferator-activated receptor alpha	reviewed	Nuclear receptor	PPARA	-	-	-	42900

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
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	EC50	'='	300	nM
Q07869	BXGT012945	Peroxisome proliferator-activated receptor alpha	reviewed	Nuclear receptor	PPARA	EC50	'='	300	nM
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	EC50	'='	300	nM
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Activity	-	-	-
Q07869	BXGT012945	Peroxisome proliferator-activated receptor alpha	reviewed	Nuclear receptor	PPARA	FC	'='	1	-
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Activity	-	-	-
Q07869	BXGT012945	Peroxisome proliferator-activated receptor alpha	reviewed	Nuclear receptor	PPARA	Activity	-	-	-
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	Activity	-	-	-
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	EC50	'>'	50000	nM
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	EC50	'='	15600	nM
Q07869	BXGT012945	Peroxisome proliferator-activated receptor alpha	reviewed	Nuclear receptor	PPARA	EC50	'='	42900	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01594	Tacca chantrieri	Tacca chantrieri	Medicinal Plant
BXGF02113	Anthriscus sylvestris	Anthriscus sylvestris	Medicinal Plant
BXGF04225	Tacca plantaginea	Tacca plantaginea	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}