TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))



Compound IDCDAMM01643
Common nameTG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))
IUPAC name2,3-di(hexadec-9-enoyloxy)propyl octadeca-9,12-dienoate
Molecular formulaC53H94O6

Experimental data

Retention time29.12
Adduct[M+Na]+
Actual mz849.69
Theoretical mz849.694
Error5.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9865

Identifiers and class information

Inchi keyPVMBAGXWHHZKFP-UMJFRGJPSA-N
SmilesO=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC)CCCCCCCC=CCC=CCCCCC
SuperclassLipids and lipid-like molecules
ClassGlycerolipids

Pharmacokinetic properties

Number of descriptor values(#stars)14
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)45
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)827.322
Computed dipole moment(dipole)3.624
Total solvent accessible surface area (SASA)1821.88
Hydrophobic component of SASA (FOSA)1628.43
Hydrophilic component of SASA (FISA)134.203
Pie component of the SASA (PISA)59.245
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)3321.5
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)6
Free energy of solvation of dipole (dip^2/V)0.0039544
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.59093
Predicted polarizability in cubic angstroms (QPpolrz)98.444
Predicted hexadecane/gas partition coefficient (QPlogPC16)35.496
Predicted octanol/gas partition coefficient (QPlogPoct)34.126
Predicted water/gas partition coefficient (QPlogPw)1.403
Predicted octanol/water partition coefficient (QPlogPo/w)17.183
Predicted aqueous solubility (QPlogS)-20.274
Conformation-independent predicted aqueous solubility (CIQPlogS)-13.86
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-8.434
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)528.757
Predicted brain/blood partition coefficient (QPlogBB)-4.711
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)248.441
Predicted skin permeability, log Kp (QPlogKp)0.536
PM3 calculated ionization potential (IP(ev))9.629
PM3 calculated electron affinity (EA(eV))-0.685
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)4.745
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)105.22
Number of nitrogen and oxygen atoms (#NandO)6
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
P35228NOS2Nitric oxide synthase, inducibleT02703SwissTargetPrediction
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SwissTargetPrediction and SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction and SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P35354PTGS2Cyclooxygenase-2T66665SwissTargetPrediction
O00519FAAHAnandamide amidohydrolaseT11754SwissTargetPrediction and SEA
Q8NER1TRPV1Vanilloid receptorT83193SwissTargetPrediction and SEA
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
O14684PTGESProstaglandin E synthaseT02562SwissTargetPrediction
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
P17706PTPN2T-cell protein-tyrosine phosphataseT49156SwissTargetPrediction
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SEA
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SEA
O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
P37231PPARGPeroxisome proliferator-activated receptor gammaT58921SEA
P24723PRKCHProtein kinase C etaT40149SwissTargetPrediction
P04035HMGCRHMG-CoA reductaseT53585SwissTargetPrediction and SEA
P11388TOP2ADNA topoisomerase II alphaT17048SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
Q02156PRKCEProtein kinase C epsilonT00895SwissTargetPrediction and SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction and SEA
Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
P50579METAP2Methionine aminopeptidase 2T75596SwissTargetPrediction
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P16109SELPP-selectinT10965SwissTargetPrediction and SEA
Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction
Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
P35813PPM1AProtein phosphatase 2C alphaT55260SEA
P05129PRKCGProtein kinase C gammaT47107SwissTargetPrediction
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q13822ENPP2AutotaxinT63512SwissTargetPrediction and SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SwissTargetPrediction and SEA
O75908SOAT2Acyl coenzyme A:cholesterol acyltransferase 2T14463SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SwissTargetPrediction and SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SwissTargetPrediction and SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SwissTargetPrediction and SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SwissTargetPrediction and SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SwissTargetPrediction and SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q9UP65PLA2G4CCytosolic phospholipase A2 gammaT91113SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA
Q92959SLCO2A1Prostaglandin transporterT15518SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
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
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T66665DI0087Chronic pain[ICD-11: MG30]P35354PTGS2
T66665DI0145Female pelvic pain[ICD-11: GA34]P35354PTGS2
T66665DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P35354PTGS2
T66665DI0207Indeterminate colitis[ICD-11: DD72]P35354PTGS2
T66665DI0227Knee osteoarthritis[ICD-11: FA01]P35354PTGS2
T66665DI0320Osteoarthritis[ICD-11: FA00-FA05]P35354PTGS2
T66665DI0324Pain[ICD-11: MG30-MG3Z]P35354PTGS2
T66665DI0366Rheumatoid arthritis[ICD-11: FA20]P35354PTGS2
T66665DI0416Tuberculosis[ICD-11: 1B10-1B12]P35354PTGS2
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
T58921DI0009Acute diabete complication[ICD-11: 5A2Y]P37231PPARG
T58921DI0025Alzheimer disease[ICD-11: 8A20]P37231PPARG
T58921DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P37231PPARG
T40149DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P24723PRKCH
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T17048DI0012Acute myeloid leukaemia[ICD-11: 2A60]P11388TOP2A
T17048DI0225Kaposi sarcoma[ICD-11: 2B57]P11388TOP2A
T17048DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11388TOP2A
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
T75596DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P50579METAP2
T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T47107DI0012Acute myeloid leukaemia[ICD-11: 2A60]P05129PRKCG
T47107DI0248Mastocytosis[ICD-11: 2A21]P05129PRKCG
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T14463DI0017Adrenal cancer[ICD-11: 2D11]O75908SOAT2
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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