PS(18:1(9Z)/14:1(9Z))



Compound IDCDAMM01137
Common namePS(18:1(9Z)/14:1(9Z))
IUPAC name(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Molecular formulaC38H70NO10P

Experimental data

Retention time14.31
Adduct[M+H]+
Actual mz732.477
Theoretical mz732.481
Error4.79
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.814

Identifiers and class information

Inchi keyGKXJCTQSLVKTAV-NTEBNZJHSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Pharmacokinetic properties

Number of descriptor values(#stars)13
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)38
Number of reactive functional groups (#rtvFG)4
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)731.945
Computed dipole moment(dipole)12.108
Total solvent accessible surface area (SASA)1466.25
Hydrophobic component of SASA (FOSA)1158.21
Hydrophilic component of SASA (FISA)268.648
Pie component of the SASA (PISA)37.596
Weakly polar component of the SASA (WPSA)1.793
Total solvent accesible volume (volume)2659.49
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)12
Free energy of solvation of dipole (dip^2/V)0.0551268
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0163683
Globularity descriptor (glob)0.633124
Predicted polarizability in cubic angstroms (QPpolrz)76.238
Predicted hexadecane/gas partition coefficient (QPlogPC16)29.026
Predicted octanol/gas partition coefficient (QPlogPoct)37.32
Predicted water/gas partition coefficient (QPlogPw)14.627
Predicted octanol/water partition coefficient (QPlogPo/w)7.15
Predicted aqueous solubility (QPlogS)-11.016
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.983
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.759
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.449
Predicted brain/blood partition coefficient (QPlogBB)-5.792
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.218
Predicted skin permeability, log Kp (QPlogKp)-4.752
PM3 calculated ionization potential (IP(ev))9.812
PM3 calculated electron affinity (EA(eV))0.443
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)1.163
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)23.713
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)192.821
Number of nitrogen and oxygen atoms (#NandO)11
Number of violations of Lipinski’s rule of five (RuleOfFive)3
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
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
O60906SMPD2Neutral sphingomyelinaseT57316SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SwissTargetPrediction and SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SwissTargetPrediction and SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SwissTargetPrediction and SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
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
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2

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