acompound

Showing entry for Acetoxolone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050317
Compound Name	Acetoxolone
Structure
Formula	C32H48O5
InchiKey	FTQDJVZNPJRVPG-XWEVEMRCSA-N
SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
Inchi	InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
IUPAC	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Molecular Weight	512.35
Pubchem Id	94320
Chembl Id	CHEMBL207413

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	BXGT007979	Estradiol 17-beta-dehydrogenase 1	reviewed	Enzyme	HSD17B1	-	18800	-	-
reviewed	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed		HSD11B1	-	3450	-	-
reviewed	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	-	6430	-	-
reviewed	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	-	201	-	-
reviewed	BXGT009957	Estradiol 17-beta-dehydrogenase 2	reviewed	Enzyme	HSD17B2	-	3780	-	-
reviewed	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed		HSD11B1	-	800	-	-
reviewed	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	-	49860	-	-
reviewed	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	-	40510	-	-
reviewed	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	-	750	-	-
reviewed	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed		HSD11B1	-	7138	-	-
reviewed	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed		HSD11B1	-	7100	-	-

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
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	Activity	'='	53	%
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	Inhibition	'='	85	%
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	IC50	'='	201	nM
P37059	BXGT009957	Estradiol 17-beta-dehydrogenase 2	reviewed	Enzyme	HSD17B2	IC50	'='	3780	nM
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	IC50	'='	7100	nM
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	Inhibition	'='	12	%
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	Activity	'>'	70	%
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	IC50	'='	750	nM
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	IC50	'='	3450	nM
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	IC50	'='	800	nM
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	IC50	'='	49860	nM
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	IC50	'='	7138	nM
P14061	BXGT007979	Estradiol 17-beta-dehydrogenase 1	reviewed	Enzyme	HSD17B1	IC50	'='	18800	nM
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	Activity	'='	14	%
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	IC50	'='	6430	nM
P80365	BXGT011895	Corticosteroid 11-beta-dehydrogenase isozyme 2	reviewed	Enzyme	HSD11B2	Inhibition	'='	14	%
P28845	BXGT009297	Corticosteroid 11-beta-dehydrogenase isozyme 1	reviewed	-	HSD11B1	Inhibition	'='	47	%
O00748	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	IC50	'='	40510	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00857	Mitracarpus scaber	Mitracarpus scaber	Others
BXGF03581	Glycyrrhiza kansuensis	Glycyrrhiza kansuensis	Medicinal Plant
BXGF05790	Glycyrrhiza uralensis	Glycyrrhiza uralensis	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}