Compound ID	CDAMM02532
Common name	Pilosine
IUPAC name	3-[hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
Molecular formula	C₁₆H₁₈N₂O₃

Experimental data

Retention time	3.78
Adduct	[M+H]+
Actual mz	287.14
Theoretical mz	287.139
Error	2.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7092

Identifiers and class information

Class
Inchi key	DZOVBAVEJYPSLL-NXMPPLNINA-N
Smiles	O=C1OCC(CC2=CN=CN2C)C1C(O)C=3C=CC=CC3
Superclass	Alkaloids and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00002356
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:8209
Pubchem Compound ID	114553
PlantCyc ID
UNPD ID	UNPD111539
Coconut ID	CNP0215717
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)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	286.33
Computed dipole moment(dipole)	4.777
Total solvent accessible surface area (SASA)	524.006
Hydrophobic component of SASA (FOSA)	149.025
Hydrophilic component of SASA (FISA)	107.536
Pie component of the SASA (PISA)	267.446
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	926.575
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.2
Free energy of solvation of dipole (dip^2/V)	0.0246302
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.877167
Predicted polarizability in cubic angstroms (QPpolrz)	30.271
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.551
Predicted octanol/gas partition coefficient (QPlogPoct)	12.929
Predicted water/gas partition coefficient (QPlogPw)	7.55
Predicted octanol/water partition coefficient (QPlogPo/w)	2.377
Predicted aqueous solubility (QPlogS)	-2.61
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.506
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.795
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	946.543
Predicted brain/blood partition coefficient (QPlogBB)	-0.67
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	466.187
Predicted skin permeability, log Kp (QPlogKp)	-2.079
PM3 calculated ionization potential (IP(ev))	9.388
PM3 calculated electron affinity (EA(eV))	-0.067
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.295
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.128
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)	73.252
Number of nitrogen and oxygen atoms (#NandO)	5
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
O00754	MAN2B1	Lysosomal alpha-mannosidase	T63156	SEA
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
T63156	DI0242	Lysosomal disease	[ICD-11: 5C56]	O00754	MAN2B1
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