Compound ID	CDAMM01113
Common name	Stizolamine
IUPAC name	2-[5-(hydroxymethyl)-4-methyl-3-oxopyrazin-2-yl]guanidine
Molecular formula	C₇H₁₁N₅O₂

Experimental data

Retention time	12.7
Adduct	[M+H]+
Actual mz	198.097
Theoretical mz	198.098
Error	4.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.692

Identifiers and class information

Inchi key	XZOSNHNAQRVGSZ-UHFFFAOYSA-N
Smiles	O=C1C(=NC(=N)N)NC=C(N1C)CO
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB004050
DrugBank ID
ChEBI ID
Pubchem Compound ID	21780519
PlantCyc ID
UNPD ID	UNPD144390
Coconut ID	CNP0112806
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)	1
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	197.196
Computed dipole moment(dipole)	8.366
Total solvent accessible surface area (SASA)	409.256
Hydrophobic component of SASA (FOSA)	111.743
Hydrophilic component of SASA (FISA)	248.925
Pie component of the SASA (PISA)	48.588
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	651.396
Number of hydrogen bond donors (donorHB)	4.25
Number of hydrogen bond acceptors (accptHB)	6.95
Free energy of solvation of dipole (dip^2/V)	0.107447
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0350093
Globularity descriptor (glob)	0.887972
Predicted polarizability in cubic angstroms (QPpolrz)	17.81
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.273
Predicted octanol/gas partition coefficient (QPlogPoct)	17.182
Predicted water/gas partition coefficient (QPlogPw)	14.916
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.227
Predicted aqueous solubility (QPlogS)	-1.475
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.304
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.576
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	43.186
Predicted brain/blood partition coefficient (QPlogBB)	-1.782
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.57
Predicted skin permeability, log Kp (QPlogKp)	-7.615
PM3 calculated ionization potential (IP(ev))	8.141
PM3 calculated electron affinity (EA(eV))	0.763
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.787
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	49.029
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)	131.366
Number of nitrogen and oxygen atoms (#NandO)	7
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names