acompound

Showing entry for Ligusticide

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0003519
Compound Name	Ligusticide
Structure
Formula	C12H14O2
InchiKey	IQVQXVFMNOFTMU-FLIBITNWSA-N
SMILES	[H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2
Inchi	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
IUPAC	(3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
Molecular Weight	190.24
Pubchem Id	5319022
Chembl Id	CHEMBL481246

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	BXGT005151	Transient receptor potential cation channel subfamily A member 1	reviewed	Ion channel	TRPA1	-	-	-	44000

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
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	107	%
O75762	BXGT005151	Transient receptor potential cation channel subfamily A member 1	reviewed	Ion channel	TRPA1	EC50	'='	44000	nM
P34969	BXGT009777	5-hydroxytryptamine receptor 7	reviewed	G-protein coupled receptor	HTR7	Inhibition	'='	33	%
P25162	BXGT009029	Acetylcholine receptor subunit beta-like 2	reviewed	-	nAChRbeta2	Inhibition	-	-	-
P07265	BXGT006583	Alpha-glucosidase MAL62	reviewed	-	MAL62	Activity	-	-	-
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	117	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00100	Lovage	Levisticum officinale	Herbs and Spices
BXGF01081	Akebia trifoliata	Akebia trifoliata	Medicinal Plant
BXGF01140	Angelica gigas	Angelica gigas	Medicinal Plant
BXGF01151	Ligusticum jeholense	Ligusticum jeholense	Medicinal Plant
BXGF02024	Actaea dahurica	Actaea dahurica	Human Edible Plant
BXGF02049	Angelica sinensis	Angelica sinensis	Medicinal Plant
BXGF02143	Actaea cimicifuga	Actaea cimicifuga	Medicinal Plant
BXGF02792	Ligusticum sinense	Ligusticum sinense	Medicinal Plant
BXGF02815	Pinellia ternata	Pinellia ternata	Medicinal Plant
BXGF02927	Akebia quinata	Akebia quinata	Medicinal Plant
BXGF03290	Ligusticum tenuissimum	Ligusticum tenuissimum	Medicinal Plant
BXGF03379	Cnidium officinale	Cnidium officinale	Medicinal Plant
BXGF04402	Actaea simplex	Actaea simplex	Others
BXGF04842	Angelica acutiloba	Angelica acutiloba	Medicinal Plant
BXGF04982	Ligusticum chuanxiong	Ligusticum chuanxiong	Medicinal Plant
BXGF06054	Angelica japonica	Angelica japonica	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}