PI(16:0/16:0)



Compound IDCDAMM01092
Common namePI(16:0/16:0)
IUPAC name[2-hexadecanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] hexadecanoate
Molecular formulaC41H79O13P

Experimental data

Retention time15.79
Adduct[M+Na]+
Actual mz833.516
Theoretical mz833.515
Error1.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8187

Identifiers and class information

Inchi keyIBUKXRINTKQBRQ-NBURIUCMSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Pharmacokinetic properties

Number of descriptor values(#stars)14
Number of non-conjugated amine groups (#amine)0
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)42
Number of reactive functional groups (#rtvFG)4
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)811.041
Computed dipole moment(dipole)7.088
Total solvent accessible surface area (SASA)1559.55
Hydrophobic component of SASA (FOSA)1240.11
Hydrophilic component of SASA (FISA)318.748
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0.692
Total solvent accesible volume (volume)2857.98
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)17.5
Free energy of solvation of dipole (dip^2/V)0.0175773
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0274862
Globularity descriptor (glob)0.62451
Predicted polarizability in cubic angstroms (QPpolrz)81.254
Predicted hexadecane/gas partition coefficient (QPlogPC16)31.757
Predicted octanol/gas partition coefficient (QPlogPoct)44.452
Predicted water/gas partition coefficient (QPlogPw)22.401
Predicted octanol/water partition coefficient (QPlogPo/w)7.15
Predicted aqueous solubility (QPlogS)-10.111
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.211
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.8
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.381
Predicted brain/blood partition coefficient (QPlogBB)-7.415
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.927
Predicted skin permeability, log Kp (QPlogKp)-3.362
PM3 calculated ionization potential (IP(ev))10.784
PM3 calculated electron affinity (EA(eV))0.502
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.372
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)23.721
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)224.839
Number of nitrogen and oxygen atoms (#NandO)13
Number of violations of Lipinski’s rule of five (RuleOfFive)4
Number of violations of Jorgensen’s rule of three (RuleOfThree)3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P16109SELPP-selectinT10965SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SEA
Q14643ITPR1Inositol 1,4,5-trisphosphate receptor type 1T82624SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1
T82624DI0190Hypertension[ICD-11: BA00-BA04]Q14643ITPR1
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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