acompound

Showing entry for Neocnidolide

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0002744
Compound Name	Neocnidolide
Structure
Formula	C12H18O2
InchiKey	UPJFTVFLSIQQAV-KOLCDFICSA-N
SMILES	[H][C@@]1(CCCC)OC(=O)C2=CCCC[C@@]12[H]
Inchi	InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1
IUPAC	(3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
Molecular Weight	194.27
Pubchem Id	3083857
Chembl Id	CHEMBL2252754

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

n.a

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

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
P25162	BXGT009029	Acetylcholine receptor subunit beta-like 2	reviewed	-	nAChRbeta2	IC50	'='	840000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00013	Dill	Anethum graveolens	Herbs and Spices
BXGF01151	Ligusticum jeholense	Ligusticum jeholense	Medicinal Plant
BXGF02425	Ephedra herba	Ephedra herba	Others
BXGF02792	Ligusticum sinense	Ligusticum sinense	Medicinal Plant
BXGF03290	Ligusticum tenuissimum	Ligusticum tenuissimum	Medicinal Plant
BXGF03379	Cnidium officinale	Cnidium officinale	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}