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



Compound IDCDAMM00884
Common nameDG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)
IUPAC name(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
Molecular formulaC39H64O5

Experimental data

Retention time15.04
Adduct[M+H]+
Actual mz613.488
Theoretical mz613.482
Error9.82
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2587

Identifiers and class information

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

Pharmacokinetic properties

Number of descriptor values(#stars)12
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)31
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)612.932
Computed dipole moment(dipole)6.317
Total solvent accessible surface area (SASA)1404.77
Hydrophobic component of SASA (FOSA)1203.57
Hydrophilic component of SASA (FISA)113.038
Pie component of the SASA (PISA)88.169
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2487.9
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)5.7
Free energy of solvation of dipole (dip^2/V)0.0160384
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0040576
Globularity descriptor (glob)0.632093
Predicted polarizability in cubic angstroms (QPpolrz)74.349
Predicted hexadecane/gas partition coefficient (QPlogPC16)26.008
Predicted octanol/gas partition coefficient (QPlogPoct)27.83
Predicted water/gas partition coefficient (QPlogPw)4.709
Predicted octanol/water partition coefficient (QPlogPo/w)11.951
Predicted aqueous solubility (QPlogS)-14.81
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.468
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.906
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)839.378
Predicted brain/blood partition coefficient (QPlogBB)-3.191
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)409.409
Predicted skin permeability, log Kp (QPlogKp)-0.316
PM3 calculated ionization potential (IP(ev))9.662
PM3 calculated electron affinity (EA(eV))-0.846
Number of likely metabolic reactions (#metab)11
Prediction of binding to human serum albumin (QPlogKhsa)2.991
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)89.207
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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)T76685SEA
O00519FAAHAnandamide amidohydrolaseT11754SwissTargetPrediction and SEA
Q02156PRKCEProtein kinase C epsilonT00895SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SEA
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
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
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
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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