Compound ID	CDAMM02087
Common name	Pilocarpine
IUPAC name	3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
Molecular formula	C₁₁H₁₆N₂O₂

Experimental data

Retention time	5.11
Adduct	[M+Na]+
Actual mz	231.109
Theoretical mz	231.11
Error	3.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7936

Identifiers and class information

Class
Inchi key	QCHFTSOMWOSFHM-WPRPVWTQSA-N
Smiles	O=C1OCC(CC2=CN=CN2C)C1CC
Superclass	Alkaloids and derivatives

Plant source

Asparagus racemosus Willd.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0015217
KNApSAcK ID	C00002355
FooDB ID
DrugBank ID	DB01085
ChEBI ID	CHEBI:8207
Pubchem Compound ID	4819
PlantCyc ID
UNPD ID	UNPD101805
Coconut ID	CNP0397085
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	208.26
Computed dipole moment(dipole)	1.897
Total solvent accessible surface area (SASA)	430.92
Hydrophobic component of SASA (FOSA)	267.567
Hydrophilic component of SASA (FISA)	76.548
Pie component of the SASA (PISA)	86.805
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	736.214
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0048873
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.915035
Predicted polarizability in cubic angstroms (QPpolrz)	22.212
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.455
Predicted octanol/gas partition coefficient (QPlogPoct)	9.13
Predicted water/gas partition coefficient (QPlogPw)	5.638
Predicted octanol/water partition coefficient (QPlogPo/w)	1.479
Predicted aqueous solubility (QPlogS)	-1.539
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.813
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.321
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1862.05
Predicted brain/blood partition coefficient (QPlogBB)	-0.227
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	968.677
Predicted skin permeability, log Kp (QPlogKp)	-2.336
PM3 calculated ionization potential (IP(ev))	9.406
PM3 calculated electron affinity (EA(eV))	-0.383
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.576
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.129
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)	54.458
Number of nitrogen and oxygen atoms (#NandO)	4
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
P11229	CHRM1	Muscarinic acetylcholine receptor M1	T28893	SwissTargetPrediction
P08172	CHRM2	Muscarinic acetylcholine receptor M2	T46185	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
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