Compound ID	CDAMM00004
Common name	Cytosine
IUPAC name	6-amino-1H-pyrimidin-2-one
Molecular formula	C₄H₅N₃O

Experimental data

Retention time	6.62
Adduct	[M+H]+
Actual mz	112.051
Theoretical mz	112.05
Error	5.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.645

Identifiers and class information

Inchi key	OPTASPLRGRRNAP-UHFFFAOYSA-N
Smiles	C1=C(NC(=O)N=C1)N
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID	HMDB0000630
KNApSAcK ID	C00001498
FooDB ID	FDB022151
DrugBank ID
ChEBI ID	CHEBI:16040
Pubchem Compound ID	597
PlantCyc ID	CYTOSINE
UNPD ID	UNPD17953
Coconut ID	CNP0152195
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	111.103
Computed dipole moment(dipole)	8.018
Total solvent accessible surface area (SASA)	277.016
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	177.855
Pie component of the SASA (PISA)	99.16
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	398.302
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.161402
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0250101
Globularity descriptor (glob)	0.94508
Predicted polarizability in cubic angstroms (QPpolrz)	10.091
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.631
Predicted octanol/gas partition coefficient (QPlogPoct)	11.749
Predicted water/gas partition coefficient (QPlogPw)	10.383
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.729
Predicted aqueous solubility (QPlogS)	-0.995
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.849
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.894
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	203.844
Predicted brain/blood partition coefficient (QPlogBB)	-0.824
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	88.671
Predicted skin permeability, log Kp (QPlogKp)	-4.352
PM3 calculated ionization potential (IP(ev))	9.218
PM3 calculated electron affinity (EA(eV))	0.163
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.808
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.153
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)	81.405
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
Q03405	PLAUR	Urokinase plasminogen activator surface receptor	T74363	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
T74363	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q03405	PLAUR
T74363	DI0404	Thrombocytosis	[ICD-11: 3B63]	Q03405	PLAUR