MG(18:0/0:0/0:0)



Compound IDCDAMM01854
Common nameMG(18:0/0:0/0:0)
IUPAC name2,3-dihydroxypropyl octadecanoate
Molecular formulaC21H42O4

Experimental data

Retention time25.65
Adduct[M+H]+
Actual mz359.317
Theoretical mz359.315
Error5.35
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2091

Identifiers and class information

Inchi keyVBICKXHEKHSIBG-FQEVSTJZSA-N
SmilesO=C(OCC(O)CO)CCCCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

Pharmacokinetic properties

Number of descriptor values(#stars)5
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)21
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)358.56
Computed dipole moment(dipole)5.216
Total solvent accessible surface area (SASA)872.775
Hydrophobic component of SASA (FOSA)728.106
Hydrophilic component of SASA (FISA)144.669
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1493.69
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5.4
Free energy of solvation of dipole (dip^2/V)0.0182174
Index of cohesive interaction in solids (ACxDN^.5/SA)0.00875
Globularity descriptor (glob)0.724051
Predicted polarizability in cubic angstroms (QPpolrz)40.139
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.168
Predicted octanol/gas partition coefficient (QPlogPoct)18.019
Predicted water/gas partition coefficient (QPlogPw)6.419
Predicted octanol/water partition coefficient (QPlogPo/w)5.197
Predicted aqueous solubility (QPlogS)-6.582
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.293
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.997
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)420.729
Predicted brain/blood partition coefficient (QPlogBB)-2.542
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)194.062
Predicted skin permeability, log Kp (QPlogKp)-2.17
PM3 calculated ionization potential (IP(ev))11.093
PM3 calculated electron affinity (EA(eV))-0.934
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)0.628
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)91.383
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)80.408
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q02156PRKCEProtein kinase C epsilonT00895SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P16109SELPP-selectinT10965SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
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
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
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
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
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
T00895DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]Q02156PRKCE
T00895DI0243Malaria[ICD-11: 1F40-1F45]Q02156PRKCE
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
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
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
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

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