Compound ID	CDAMM01367
Common name	Pyridoxamine 5\'-phosphate
IUPAC name	[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Molecular formula	C₈H₁₃N₂O₅P

Experimental data

Retention time	9.75
Adduct	[M+H]+
Actual mz	249.061
Theoretical mz	249.063
Error	7.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1629

Identifiers and class information

Inchi key	ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Smiles	O=P(O)(O)OCC1=CN=C(C(O)=C1CN)C
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

Plant source

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

External sources

HMDB ID	HMDB0001555
KNApSAcK ID	C00007506
FooDB ID	FDB010093
DrugBank ID	DB02142
ChEBI ID	CHEBI:18335
Pubchem Compound ID	1053
PlantCyc ID	PYRIDOXAMINE-5P
UNPD ID
Coconut ID	CNP0085559
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	1
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)	248.175
Computed dipole moment(dipole)	8.082
Total solvent accessible surface area (SASA)	464.245
Hydrophobic component of SASA (FOSA)	158.122
Hydrophilic component of SASA (FISA)	259.378
Pie component of the SASA (PISA)	42.826
Weakly polar component of the SASA (WPSA)	3.919
Total solvent accesible volume (volume)	759.504
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	7.75
Free energy of solvation of dipole (dip^2/V)	0.0860025
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0373284
Globularity descriptor (glob)	0.867171
Predicted polarizability in cubic angstroms (QPpolrz)	19.514
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.483
Predicted octanol/gas partition coefficient (QPlogPoct)	18.895
Predicted water/gas partition coefficient (QPlogPw)	16.085
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.467
Predicted aqueous solubility (QPlogS)	-0.84
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.743
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.997
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.55
Predicted brain/blood partition coefficient (QPlogBB)	-1.81
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.279
Predicted skin permeability, log Kp (QPlogKp)	-7.443
PM3 calculated ionization potential (IP(ev))	9.159
PM3 calculated electron affinity (EA(eV))	0.241
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.217
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.85
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)	127.459
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)	2

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