Compound ID	CDAMM02111
Common name	5-Methylcytosine
IUPAC name	6-amino-5-methyl-1H-pyrimidin-2-one
Molecular formula	C₅H₇N₃O

Experimental data

Retention time	7.12
Adduct	[M+H]+
Actual mz	126.067
Theoretical mz	126.066
Error	2.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4369

Identifiers and class information

Inchi key	LRSASMSXMSNRBT-UHFFFAOYSA-N
Smiles	O=C1N=CC(=C(N)N1)C
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0002894
KNApSAcK ID
FooDB ID	FDB004432
DrugBank ID
ChEBI ID	CHEBI:27551
Pubchem Compound ID	65040
PlantCyc ID	CPD0-2018
UNPD ID	UNPD75049
Coconut ID	CNP0315727
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	125.13
Computed dipole moment(dipole)	8.397
Total solvent accessible surface area (SASA)	304.069
Hydrophobic component of SASA (FOSA)	83.255
Hydrophilic component of SASA (FISA)	167.961
Pie component of the SASA (PISA)	52.853
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	453.34
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.155531
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.022785
Globularity descriptor (glob)	0.938589
Predicted polarizability in cubic angstroms (QPpolrz)	11.851
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.792
Predicted octanol/gas partition coefficient (QPlogPoct)	12.145
Predicted water/gas partition coefficient (QPlogPw)	10.066
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.496
Predicted aqueous solubility (QPlogS)	-0.922
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.975
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.778
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	253.004
Predicted brain/blood partition coefficient (QPlogBB)	-0.768
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	111.996
Predicted skin permeability, log Kp (QPlogKp)	-4.333
PM3 calculated ionization potential (IP(ev))	9.088
PM3 calculated electron affinity (EA(eV))	0.116
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.744
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.054
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)	80.185
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
P29474	NOS3	Nitric-oxide synthase, endothelial	T06046	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06046	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P29474	NOS3