acompound

Showing entry for (3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-6-((E)-3,7-Dimethylocta-2,6-Dienyl)-3,5,7-Trihydroxychroman-4-One

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044915
Compound Name	(3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-6-((E)-3,7-Dimethylocta-2,6-Dienyl)-3,5,7-Trihydroxychroman-4-One
Structure
Formula	C26H30O8
InchiKey	IZMSMYAPBBZFQP-IMTZNOAFSA-N
SMILES	COc1c(O)cc(cc1O)C1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C
Inchi	InChI=1S/C26H30O8/c1-13(2)6-5-7-14(3)8-9-16-17(27)12-20-21(22(16)30)23(31)24(32)25(34-20)15-10-18(28)26(33-4)19(29)11-15/h6,8,10-12,24-25,27-30,32H,5,7,9H2,1-4H3/b14-8+/t24-,25?/m0/s1
IUPAC	(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Molecular Weight	470.19
Pubchem Id	70687354
Chembl Id	CHEMBL2011403

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	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	-	15600	-	-
reviewed	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	16900	-	-	-

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
Q9N1N9	BXGT021115	Carboxylic ester hydrolase	unreviewed	-	BCHE	Ki	'='	4500	nM
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	Ki	'='	16900	nM
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	KSV	'='	0	10'5L/M
Q9N1N9	BXGT021115	Carboxylic ester hydrolase	unreviewed	-	BCHE	IC50	'='	3800	nM
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	IC50	'='	15600	nM
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	Inhibition	-	-	-
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	Ka	'='	4	10'3L/M

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03392	Paulownia tomentosa	Paulownia tomentosa	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}