LysoPA(18:0/0:0)



Compound IDCDAMM01859
Common nameLysoPA(18:0/0:0)
IUPAC name(2-hydroxy-3-phosphonooxypropyl) octadecanoate
Molecular formulaC21H43O7P

Experimental data

Retention time19.42
Adduct[M+H]+
Actual mz439.281
Theoretical mz439.282
Error2.68
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2742

Identifiers and class information

Inchi keyLAYXSTYJRSVXIH-UHFFFAOYSA-N
SmilesO=C(OCC(O)COP(=O)(O)O)CCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerophospholipids

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)24
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)438.54
Computed dipole moment(dipole)7.362
Total solvent accessible surface area (SASA)962.56
Hydrophobic component of SASA (FOSA)707.44
Hydrophilic component of SASA (FISA)251.714
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)3.405
Total solvent accesible volume (volume)1647.99
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)8.7
Free energy of solvation of dipole (dip^2/V)0.0328916
Index of cohesive interaction in solids (ACxDN^.5/SA)0.015655
Globularity descriptor (glob)0.700984
Predicted polarizability in cubic angstroms (QPpolrz)44.388
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.992
Predicted octanol/gas partition coefficient (QPlogPoct)23.279
Predicted water/gas partition coefficient (QPlogPw)11.418
Predicted octanol/water partition coefficient (QPlogPo/w)4.907
Predicted aqueous solubility (QPlogS)-6.37
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.576
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.755
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2.607
Predicted brain/blood partition coefficient (QPlogBB)-4.29
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.346
Predicted skin permeability, log Kp (QPlogKp)-3.854
PM3 calculated ionization potential (IP(ev))10.358
PM3 calculated electron affinity (EA(eV))-0.096
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.142
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)63.122
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)127.5
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)2

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
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P16109SELPP-selectinT10965SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
P52209PGD6-phosphogluconate dehydrogenaseT76497SEA
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 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
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

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
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
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
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
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
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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