Compound ID	CDAMM00973
Common name	Pyridoxine 5\'-phosphate
IUPAC name	[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Molecular formula	C₈H₁₂NO₆P

Experimental data

Retention time	0.35
Adduct	[M+NH4]+
Actual mz	267.075
Theoretical mz	267.074
Error	4.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7355

Identifiers and class information

Inchi key	WHOMFKWHIQZTHY-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCC1=CN=C(C(O)=C1CO)C
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0001319
KNApSAcK ID	C00007505
FooDB ID	FDB022552
DrugBank ID	DB02209
ChEBI ID	CHEBI:28803
Pubchem Compound ID	1055
PlantCyc ID	PYRIDOXINE-5P
UNPD ID
Coconut ID	CNP0348406
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)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	249.16
Computed dipole moment(dipole)	9.297
Total solvent accessible surface area (SASA)	444.528
Hydrophobic component of SASA (FOSA)	146.076
Hydrophilic component of SASA (FISA)	238.137
Pie component of the SASA (PISA)	60.314
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	737.624
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.45
Free energy of solvation of dipole (dip^2/V)	0.117185
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0380179
Globularity descriptor (glob)	0.888157
Predicted polarizability in cubic angstroms (QPpolrz)	18.805
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.122
Predicted octanol/gas partition coefficient (QPlogPoct)	17.953
Predicted water/gas partition coefficient (QPlogPw)	15.236
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.067
Predicted aqueous solubility (QPlogS)	-1.108
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.645
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.014
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.506
Predicted brain/blood partition coefficient (QPlogBB)	-1.931
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.776
Predicted skin permeability, log Kp (QPlogKp)	-4.928
PM3 calculated ionization potential (IP(ev))	8.891
PM3 calculated electron affinity (EA(eV))	0.145
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.253
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.304
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)	122.752
Number of nitrogen and oxygen atoms (#NandO)	7
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
P51575	P2RX1	P2X purinoceptor 1	T69091	SEA
Q99571	P2RX4	P2X purinoceptor 4	T60330	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names