acompound

Showing entry for Acetic Acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-Benzoylamino-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0036842
Compound Name	Acetic Acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-Benzoylamino-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester
Structure
Formula	C32H48N2O4
InchiKey	PUFTXDSOJLKZCI-JHSINFGJSA-N
SMILES	CC(=O)O[C@H]1[C@@H](N=C(c2ccccc2)O)[C@@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C
Inchi	InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1
IUPAC	[(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Molecular Weight	524.36
Pubchem Id	15043261
Chembl Id	CHEMBL413039

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	BXGT006139	Acetylcholinesterase	reviewed		ache	-	227900	-	-
reviewed	BXGT006430	Cholinesterase	reviewed		BCHE	20300	-	-	-
reviewed	BXGT006430	Cholinesterase	reviewed		BCHE	-	17990	-	-
reviewed	BXGT006139	Acetylcholinesterase	reviewed		ache	126000	-	-	-
reviewed	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	-	229087	-	-

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
P06276	BXGT006430	Cholinesterase	reviewed	-	BCHE	Ki	'='	20300	nM
P06276	BXGT006430	Cholinesterase	reviewed	-	BCHE	IC50	'='	17990	nM
P04058	BXGT006139	Acetylcholinesterase	reviewed	-	ache	Ki	'='	126000	nM
P22303	BXGT008751	Acetylcholinesterase	reviewed	Enzyme	ACHE	IC50	'='	229086	nM
P04058	BXGT006139	Acetylcholinesterase	reviewed	-	ache	IC50	'='	227900	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04179	Arisaema curvatum	Arisaema curvatum	Human Edible Plant
BXGF04506	Sarcococca saligna	Sarcococca saligna	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}