acompound

Showing entry for (E)-Aconitic acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0004282
Compound Name	(E)-Aconitic acid
Structure
Formula	C6H6O6
InchiKey	GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES	OC(=O)C\C(=C/C(O)=O)C(O)=O
Inchi	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
IUPAC	(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Molecular Weight	174.11
Pubchem Id	444212
Chembl Id	CHEMBL153658

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	BXGT008250	ATP-citrate synthase	reviewed		Acly	>1000000	-	-	-

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
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P16473	BXGT008234	Thyrotropin receptor	reviewed	G-protein coupled receptor	TSHR	Potency	'='	5011	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	39810	nM
P16638	BXGT008250	ATP-citrate synthase	reviewed	-	Acly	Ki	-	-	-
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	-	-	-
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
O97447	BXGT005436	Putative fructose-1,6-bisphosphate aldolase	unreviewed	-	ald	Potency	'='	12559	nM
P16638	BXGT008250	ATP-citrate synthase	reviewed	-	Acly	Ki	'>'	1000000	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	102	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	88	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00040	Pepper (C. annuum)	Capsicum annuum	Vegetables
BXGF00085	Soy bean	Glycine max	Soy
BXGF00097	Sweet bay	Laurus nobilis	Herbs and Spices
BXGF00125	Rice	Oryza sativa	Cereals and cereal products
BXGF00173	Garden tomato (var.)	Solanum lycopersicum var. lycopersicum	Vegetables
BXGF00810	Cereals and cereal products		Cereals and cereal products
BXGF00823	Fruits		Fruits
BXGF00825	Root vegetables		Vegetables
BXGF04812	Meconopsis punicea	Meconopsis punicea	Medicinal Plant
BXGF04817	Euonymus alatus	Euonymus alatus	Medicinal Plant
BXGF04873	Papaver bracteatum	Papaver bracteatum	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}