Compound ID	CDAMM02408
Common name	Zapotidine
IUPAC name	6-methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5-thione
Molecular formula	C₇H₉N₃S

Experimental data

Retention time	14.98
Adduct	[M+H]+
Actual mz	168.058
Theoretical mz	168.059
Error	5.81
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2555

Identifiers and class information

Inchi key	OXVNSOXLMCVHBU-UHFFFAOYSA-N
Smiles	S=C1N2C=NC=C2CCN1C
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0030383
KNApSAcK ID	C00025547
FooDB ID	FDB002234
DrugBank ID
ChEBI ID
Pubchem Compound ID	12445018
PlantCyc ID
UNPD ID	UNPD76753
Coconut ID	CNP0316912
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	167.228
Computed dipole moment(dipole)	7.481
Total solvent accessible surface area (SASA)	366.226
Hydrophobic component of SASA (FOSA)	173.204
Hydrophilic component of SASA (FISA)	43.386
Pie component of the SASA (PISA)	90.435
Weakly polar component of the SASA (WPSA)	59.201
Total solvent accesible volume (volume)	580.558
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0963901
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.918996
Predicted polarizability in cubic angstroms (QPpolrz)	17.944
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.1
Predicted octanol/gas partition coefficient (QPlogPoct)	8.841
Predicted water/gas partition coefficient (QPlogPw)	5.471
Predicted octanol/water partition coefficient (QPlogPo/w)	1.203
Predicted aqueous solubility (QPlogS)	-1.465
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.179
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.274
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3841.26
Predicted brain/blood partition coefficient (QPlogBB)	0.366
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4470.96
Predicted skin permeability, log Kp (QPlogKp)	-2.001
PM3 calculated ionization potential (IP(ev))	9.139
PM3 calculated electron affinity (EA(eV))	1.654
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.767
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	29.622
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names