sn-glycero-3-Phosphoethanolamine



Compound IDCDAMM00464
Common namesn-glycero-3-Phosphoethanolamine
IUPAC name2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate
Molecular formulaC5H14NO6P

Experimental data

Retention time10.37
Adduct[M+H]+
Actual mz216.065
Theoretical mz216.063
Error8.9
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.9169

Identifiers and class information

Inchi keyJZNWSCPGTDBMEW-YFKPBYRVSA-N
SmilesO=P(O)(OCCN)OCC(O)CO
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Plant source

  • Piper longum L.

    • 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)1
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)11
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)215.142
    Computed dipole moment(dipole)6.791
    Total solvent accessible surface area (SASA)438.458
    Hydrophobic component of SASA (FOSA)204.175
    Hydrophilic component of SASA (FISA)234.283
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)697.789
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)9.4
    Free energy of solvation of dipole (dip^2/V)0.0660907
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0479385
    Globularity descriptor (glob)0.867733
    Predicted polarizability in cubic angstroms (QPpolrz)14.708
    Predicted hexadecane/gas partition coefficient (QPlogPC16)7.333
    Predicted octanol/gas partition coefficient (QPlogPoct)17.511
    Predicted water/gas partition coefficient (QPlogPw)16.523
    Predicted octanol/water partition coefficient (QPlogPo/w)-3.61
    Predicted aqueous solubility (QPlogS)-0.042
    Conformation-independent predicted aqueous solubility (CIQPlogS)0.399
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.591
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3.756
    Predicted brain/blood partition coefficient (QPlogBB)-1.775
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.664
    Predicted skin permeability, log Kp (QPlogKp)-6.844
    PM3 calculated ionization potential (IP(ev))9.262
    PM3 calculated electron affinity (EA(eV))-0.02
    Number of likely metabolic reactions (#metab)4
    Prediction of binding to human serum albumin (QPlogKhsa)-1.343
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)16.093
    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)128.184
    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
    P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
    P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
    Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
    O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
    Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
    Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
    Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SEA
    Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
    T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1
    T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1

    Copyright © 2025