MG(18:3(9Z,12Z,15Z)/0:0/0:0)



Compound IDCDAMM00994
Common nameMG(18:3(9Z,12Z,15Z)/0:0/0:0)
IUPAC name2,3-dihydroxypropyl octadeca-9,12,15-trienoate
Molecular formulaC21H36O4

Experimental data

Retention time12.27
Adduct[M+K]+
Actual mz391.226
Theoretical mz391.224
Error3.94
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7203

Identifiers and class information

Inchi keyGGJRAQULURVTAJ-IWFQAGGASA-N
SmilesO=C(OCC(O)CO)CCCCCCCC=CCC=CCC=CCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)18
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)352.513
Computed dipole moment(dipole)1.586
Total solvent accessible surface area (SASA)851.309
Hydrophobic component of SASA (FOSA)651.455
Hydrophilic component of SASA (FISA)151.836
Pie component of the SASA (PISA)48.018
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1451
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5.4
Free energy of solvation of dipole (dip^2/V)0.0017336
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0089706
Globularity descriptor (glob)0.728098
Predicted polarizability in cubic angstroms (QPpolrz)40.816
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.093
Predicted octanol/gas partition coefficient (QPlogPoct)18.259
Predicted water/gas partition coefficient (QPlogPw)7.405
Predicted octanol/water partition coefficient (QPlogPo/w)4.935
Predicted aqueous solubility (QPlogS)-6.685
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.174
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.161
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)359.781
Predicted brain/blood partition coefficient (QPlogBB)-2.431
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)163.863
Predicted skin permeability, log Kp (QPlogKp)-2.421
PM3 calculated ionization potential (IP(ev))9.622
PM3 calculated electron affinity (EA(eV))-0.818
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.641
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)81.342
Number of nitrogen and oxygen atoms (#NandO)4
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
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction and SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction and SEA
P34913EPHX2Epoxide hydrataseT35734SEA
O00519FAAHAnandamide amidohydrolaseT11754SwissTargetPrediction and SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
Q02156PRKCEProtein kinase C epsilonT00895SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
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
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
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
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
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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