Compound ID	CDAMM00466
Common name	Pedatisectine D
IUPAC name	4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
Molecular formula	C₉H₁₄N₂O₃

Experimental data

Retention time	0.47
Adduct	[M+Na]+
Actual mz	221.088
Theoretical mz	221.089
Error	6.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.5779

Identifiers and class information

Inchi key	KIUSNPVZHFRLAJ-UHFFFAOYNA-N
Smiles	OCC(O)C(O)CC1=NC=CN=C1C
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Piper longum L.

External sources

HMDB ID
KNApSAcK ID	C00028811
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5319803
PlantCyc ID
UNPD ID	UNPD24030
Coconut ID	CNP0115556
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	198.221
Computed dipole moment(dipole)	1.064
Total solvent accessible surface area (SASA)	435.183
Hydrophobic component of SASA (FOSA)	171.95
Hydrophilic component of SASA (FISA)	155.326
Pie component of the SASA (PISA)	107.908
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	705.882
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.1
Free energy of solvation of dipole (dip^2/V)	0.0016041
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0282583
Globularity descriptor (glob)	0.88101
Predicted polarizability in cubic angstroms (QPpolrz)	18.631
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.266
Predicted octanol/gas partition coefficient (QPlogPoct)	13.802
Predicted water/gas partition coefficient (QPlogPw)	12.4
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.152
Predicted aqueous solubility (QPlogS)	-1.227
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.253
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.972
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	333.385
Predicted brain/blood partition coefficient (QPlogBB)	-1.193
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	150.907
Predicted skin permeability, log Kp (QPlogKp)	-3.33
PM3 calculated ionization potential (IP(ev))	10.128
PM3 calculated electron affinity (EA(eV))	0.468
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.858
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.21
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)	86.482
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)	1

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