acompound

Showing entry for Alpha-Santonin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0023124
Compound Name	Alpha-Santonin
Structure
Formula	C15H18O3
InchiKey	XJHDMGJURBVLLE-BOCCBSBMSA-N
SMILES	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
Inchi	InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
IUPAC	(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Molecular Weight	246.13
Pubchem Id	221071
Chembl Id	CHEMBL259254

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
P04150	BXGT006154	Glucocorticoid receptor	reviewed	Nuclear receptor	NR3C1	FC	'='	59	-
P01375	BXGT005753	Tumor necrosis factor	reviewed	Signaling	TNF	Inhibition	-	-	-
P01375	BXGT005753	Tumor necrosis factor	reviewed	Signaling	TNF	Inhibition	'='	6	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	3	%
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	108	%
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	4	nM
P01375	BXGT005753	Tumor necrosis factor	reviewed	Signaling	TNF	Inhibition	'='	18	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	-3	%
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	89	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02148	Nidema boothii	Nidema boothii	Others

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}