acompound

Showing entry for trans-Isoasarone

General Compound Information
BXGC Id	BXGC0004131
Compound Name	trans-Isoasarone
Structure
Formula	C12H16O3
InchiKey	RKFAZBXYICVSKP-AATRIKPKSA-N
SMILES	COC1=CC(OC)=C(\C=C\C)C=C1OC
Inchi	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
IUPAC	1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
Molecular Weight	208.25
Pubchem Id	636822
Chembl Id	CHEMBL333306

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

50240783

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	BXGT006129	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed		HMGCR	-	5860	-	-
reviewed	BXGT006129	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed		HMGCR	-	36	-	-
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	-	>100000	-	-
reviewed	BXGT013197	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed		hmg1	-	2488000	-	-

CHEMBL

CHEMBL333306

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
P04035	BXGT006129	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed	-	HMGCR	IC50	'='	5860	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	IC50	'='	92300	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	IC50	'>'	100000	nM
Q10283	BXGT013197	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed	-	hmg1	IC50	'='	2488000	nM
P04035	BXGT006129	3-hydroxy-3-methylglutaryl-coenzyme A reductase	reviewed	-	HMGCR	IC50	'='	36	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00017	Burdock	Arctium lappa	Vegetables
BXGF00072	Wild carrot	Daucus carota	Vegetables
BXGF00230	Carrot	Daucus carota ssp. sativus	Vegetables
BXGF00369	Sacred lotus	Nelumbo nucifera	Vegetables
BXGF01080	Piper cubeba	Piper cubeba	Medicinal Plant
BXGF01386	Asarum heterotropoides	Asarum heterotropoides	Others
BXGF01426	Cornus officinalis	Cornus officinalis	Medicinal Plant
BXGF01773	Garcinia oligantha	Garcinia oligantha	Others
BXGF02144	Iris spuria	Iris spuria	Medicinal Plant
BXGF02194	Eucalyptus hybrid	Eucalyptus hybrid	Others
BXGF02364	Aconitum episcopale	Aconitum episcopale	Others
BXGF02832	Acanthosyris paulo-alvinii	Acanthosyris paulo-alvinii	Human Edible Plant
BXGF03277	Polygala sibirica	Polygala sibirica	Medicinal Plant
BXGF03789	Paeonia veitchii	Paeonia veitchii	Medicinal Plant
BXGF04070	Acorus calamus	Acorus calamus	Medicinal Plant
BXGF04400	Polygala tenuifolia	Polygala tenuifolia	Medicinal Plant
BXGF04660	Piper sarmentosum	Piper sarmentosum	Medicinal Plant
BXGF05156	Ardisia japonica	Ardisia japonica	Medicinal Plant
BXGF05181	Ardisia arborescens	Ardisia arborescens	Medicinal Plant
BXGF05326	Aglaia perviridis	Aglaia perviridis	Human Edible Plant
BXGF05353	Piper kadsura	Piper kadsura	Others
BXGF05508	Oocystis polymorpha	Oocystis polymorpha	Others
BXGF05511	Acorus gramineus	Acorus gramineus	Medicinal Plant
BXGF05587	Phoebe grandis	Phoebe grandis	Others
BXGF05685	Rubus pileatus	Rubus pileatus	Others
BXGF05844	Rubus trifidus	Rubus trifidus	Medicinal Plant
BXGF06070	Perilla frutescens	Perilla frutescens	Medicinal Plant
BXGF06071	Acorus tatarinowii	Acorus tatarinowii	Medicinal Plant
BXGF06309	Betula alnoides	Betula alnoides	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}