Compound ID	CDAMM02117
Common name	3alpha-Acetoxytropane
IUPAC name	(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
Molecular formula	C₁₀H₁₇NO₂

Experimental data

Retention time	14.78
Adduct	[M+H]+
Actual mz	184.133
Theoretical mz	184.133
Error	0.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8484

Identifiers and class information

Inchi key	MDIDMOWWLBGYPG-MYJAWHEDNA-N
Smiles	O=C(OC1CC2N(C)C(CC2)C1)C
Superclass	Alkaloids and derivatives
Class	Tropane alkaloids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00025551
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:31167
Pubchem Compound ID	103008
PlantCyc ID
UNPD ID	UNPD104936
Coconut ID	CNP0313035
LipidMAPS ID
NANPDB ID	NANPDB_3722

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	183.25
Computed dipole moment(dipole)	2.36
Total solvent accessible surface area (SASA)	431.219
Hydrophobic component of SASA (FOSA)	382.118
Hydrophilic component of SASA (FISA)	49.101
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	701.645
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0079399
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.885549
Predicted polarizability in cubic angstroms (QPpolrz)	21.284
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.065
Predicted octanol/gas partition coefficient (QPlogPoct)	8.291
Predicted water/gas partition coefficient (QPlogPw)	4.81
Predicted octanol/water partition coefficient (QPlogPo/w)	1.058
Predicted aqueous solubility (QPlogS)	-0.912
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.087
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.11
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	845.625
Predicted brain/blood partition coefficient (QPlogBB)	0.484
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	456.581
Predicted skin permeability, log Kp (QPlogKp)	-4.391
PM3 calculated ionization potential (IP(ev))	9.404
PM3 calculated electron affinity (EA(eV))	-1.039
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.458
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.53
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	42.796
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08173	CHRM4	Muscarinic acetylcholine receptor M4	T20709	SwissTargetPrediction and SEA
P11229	CHRM1	Muscarinic acetylcholine receptor M1	T28893	SwissTargetPrediction and SEA
P20309	CHRM3	Muscarinic acetylcholine receptor M3	T67684	SwissTargetPrediction and SEA
P31645	SLC6A4	Serotonin transporter (by homology)	T27812	SEA
Q01959	SLC6A3	Dopamine transporter	T55959	SEA
P23975	SLC6A2	Norepinephrine transporter	T21945	SEA
P08172	CHRM2	Muscarinic acetylcholine receptor M2	T46185	SwissTargetPrediction and SEA
P46098	HTR3A	Serotonin 3a (5-HT3a) receptor	T64591	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20709	DI0037	Asthma	[ICD-11: CA23]	P08173	CHRM4
T20709	DI0141	Eye anterior segment structural developmental anomaly	[ICD-11: LA11]	P08173	CHRM4
T20709	DI0166	Glaucoma	[ICD-11: 9C61]	P08173	CHRM4
T20709	DI0293	Nausea/vomiting	[ICD-11: MD90]	P08173	CHRM4
T20709	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08173	CHRM4
T28893	DI0001	Abdominal pelvic pain	[ICD-11: MD81]	P11229	CHRM1
T28893	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11229	CHRM1
T28893	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P11229	CHRM1
T28893	DI0129	Dystonic disorder	[ICD-11: 8A02]	P11229	CHRM1
T28893	DI0154	Functional bladder disorder	[ICD-11: GC50]	P11229	CHRM1
T28893	DI0157	Gastric ulcer	[ICD-11: DA60]	P11229	CHRM1
T28893	DI0166	Glaucoma	[ICD-11: 9C61]	P11229	CHRM1
T28893	DI0186	Hyperhidrosis	[ICD-11: EE00]	P11229	CHRM1
T28893	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P11229	CHRM1
T28893	DI0331	Parkinsonism	[ICD-11: 8A00]	P11229	CHRM1
T28893	DI0333	Peptic ulcer	[ICD-11: DA61]	P11229	CHRM1
T28893	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P11229	CHRM1
T67684	DI0037	Asthma	[ICD-11: CA23]	P20309	CHRM3
T67684	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P20309	CHRM3
T67684	DI0154	Functional bladder disorder	[ICD-11: GC50]	P20309	CHRM3
T67684	DI0166	Glaucoma	[ICD-11: 9C61]	P20309	CHRM3
T67684	DI0293	Nausea/vomiting	[ICD-11: MD90]	P20309	CHRM3
T67684	DI0333	Peptic ulcer	[ICD-11: DA61]	P20309	CHRM3
T67684	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P20309	CHRM3
T67684	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P20309	CHRM3
T67684	DI0382	Sjogren syndrome	[ICD-11: 4A43]	P20309	CHRM3
T67684	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P20309	CHRM3
T27812	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P31645	SLC6A4
T27812	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P31645	SLC6A4
T27812	DI0087	Chronic pain	[ICD-11: MG30]	P31645	SLC6A4
T27812	DI0096	concerning food/fluid intake symptom	[ICD-11: MG43]	P31645	SLC6A4
T27812	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P31645	SLC6A4
T27812	DI0105	Cough	[ICD-11: MD12]	P31645	SLC6A4
T27812	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P31645	SLC6A4
T27812	DI0264	Migraine	[ICD-11: 8A80]	P31645	SLC6A4
T27812	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P31645	SLC6A4
T27812	DI0308	Obesity	[ICD-11: 5B80-5B81]	P31645	SLC6A4
T27812	DI0324	Pain	[ICD-11: MG30-MG3Z]	P31645	SLC6A4
T55959	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q01959	SLC6A3
T55959	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q01959	SLC6A3
T55959	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q01959	SLC6A3
T55959	DI0290	Narcolepsy	[ICD-11: 7A20]	Q01959	SLC6A3
T55959	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q01959	SLC6A3
T55959	DI0331	Parkinsonism	[ICD-11: 8A00]	Q01959	SLC6A3
T21945	DI0013	Acute pain	[ICD-11: MG31]	P23975	SLC6A2
T21945	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P23975	SLC6A2
T21945	DI0087	Chronic pain	[ICD-11: MG30]	P23975	SLC6A2
T21945	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P23975	SLC6A2
T21945	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P23975	SLC6A2
T21945	DI0166	Glaucoma	[ICD-11: 9C61]	P23975	SLC6A2
T21945	DI0264	Migraine	[ICD-11: 8A80]	P23975	SLC6A2
T21945	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P23975	SLC6A2
T21945	DI0308	Obesity	[ICD-11: 5B80-5B81]	P23975	SLC6A2
T21945	DI0324	Pain	[ICD-11: MG30-MG3Z]	P23975	SLC6A2
T21945	DI0395	Stomach cancer	[ICD-11: 2B72]	P23975	SLC6A2
T46185	DI0037	Asthma	[ICD-11: CA23]	P08172	CHRM2
T46185	DI0166	Glaucoma	[ICD-11: 9C61]	P08172	CHRM2
T46185	DI0278	Muscle disorder	[ICD-11: FB32-FB3Z]	P08172	CHRM2
T46185	DI0333	Peptic ulcer	[ICD-11: DA61]	P08172	CHRM2
T46185	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08172	CHRM2
T46185	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P08172	CHRM2
T64591	DI0087	Chronic pain	[ICD-11: MG30]	P46098	HTR3A
T64591	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P46098	HTR3A
T64591	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P46098	HTR3A
T64591	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P46098	HTR3A
T64591	DI0293	Nausea/vomiting	[ICD-11: MD90]	P46098	HTR3A