Aposcopolamine is an alkaloid extracted from Datura ferox. Aposcopolamin binds tightly to ACHE, ADRA2A and CHRM2. Aposcopolamin may be used in Alzheimer's disease (AD) research.

Physicochemical Properties

Molecular Formula	C17H19NO3
Molecular Weight	285.33766
Exact Mass	285.136
CAS #	535-26-2
PubChem CID	3083622
Appearance	White to off-white solid powder
Density	1.25g/cm3
Boiling Point	415.5ºC at 760mmHg
Melting Point	95-98ºC
Flash Point	205.1ºC
Index of Refraction	1.604
LogP	1.793
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	21
Complexity	439
Defined Atom Stereocenter Count	4
SMILES	CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4
InChi Key	JJNVDCBKBUSUII-LHIUVBILSA-N
InChi Code	InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+
Chemical Name	[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Synonyms	Apohyoscine; 535-26-2; UNII-RQ98RV32RG; 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester); Aposcopolamin; ((3S,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (2R)-3-hydroxy-2-phenyl-propanoate; (1R,2R,4S,5S,7R)-9-Methyl-3-oxa-9-azatricyclo(3.3.1.0,)nonan-7-yl 2-phenylprop-2-enoic acid; (1R,2R,4S,5S,7R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0,]nonan-7-yl 2-phenylprop-2-enoic acid;
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

Targets	ACHE; ADRA2A; CHRM2
ln Vitro	Aposcopolamine is one of the components of Kai - Xin - San. Molecular docking shows that it can be closely bound to AChE, ADRA2A and CHRM2, which may be one of the mechanisms of Kai - Xin - San in the treatment of Alzheimer 's disease.
References	[1]. Integrated meta-analysis, network pharmacology, and molecular docking to investigate the efficacy and potential pharmacological mechanism of Kai-Xin-San on Alzheimer's disease. Pharm Biol. 2020 Dec;58(1):932-943.
Additional Infomation	Aposcopolamine is one of the components of Kai - Xin - San. Molecular docking shows that it can be closely bound to AChE, ADRA2A and CHRM2, which may be one of the mechanisms of Kai - Xin - San in the treatment of Alzheimer 's disease.

Solubility Data

Solubility (In Vitro)

DMSO : ~25 mg/mL (~87.61 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (8.76 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.5046 mL	17.5230 mL	35.0459 mL
	5 mM	0.7009 mL	3.5046 mL	7.0092 mL
	10 mM	0.3505 mL	1.7523 mL	3.5046 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.