1,1\'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]



Compound IDCDAMM01281
Common name1,1\'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
IUPAC name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one
Molecular formulaC34H61NO2

Experimental data

Retention time15.18
Adduct[M+H]+
Actual mz516.475
Theoretical mz516.477
Error4.79
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6408

Identifiers and class information

Inchi keyWBCPDCHBBWAFSO-UHFFFAOYSA-N
SmilesO=C(C1=CNC=C(C(=O)CCCCCCCCC)C1CCCCCCCCC)CCCCCCCCC
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)10
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)26
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)515.861
Computed dipole moment(dipole)9.741
Total solvent accessible surface area (SASA)1149.3
Hydrophobic component of SASA (FOSA)1030.63
Hydrophilic component of SASA (FISA)69.184
Pie component of the SASA (PISA)49.48
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2075.13
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0457243
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.684587
Predicted polarizability in cubic angstroms (QPpolrz)60.671
Predicted hexadecane/gas partition coefficient (QPlogPC16)19.763
Predicted octanol/gas partition coefficient (QPlogPoct)21.071
Predicted water/gas partition coefficient (QPlogPw)1.004
Predicted octanol/water partition coefficient (QPlogPo/w)10.708
Predicted aqueous solubility (QPlogS)-11.931
Conformation-independent predicted aqueous solubility (CIQPlogS)-8.7
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.872
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2186.88
Predicted brain/blood partition coefficient (QPlogBB)-1.988
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1152.56
Predicted skin permeability, log Kp (QPlogKp)-0.124
PM3 calculated ionization potential (IP(ev))8.473
PM3 calculated electron affinity (EA(eV))0.581
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)2.602
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)61.284
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)2
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
P42336PIK3CAPI3-kinase p110-alpha subunitT80276SwissTargetPrediction
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SwissTargetPrediction and SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
Q07869PPARAPeroxisome proliferator-activated receptor alphaT86591SwissTargetPrediction
P06746POLBDNA polymerase beta (by homology)T06958SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P43116PTGER2Prostanoid EP2 receptorT38529SEA
O00329PIK3CDPI3-kinase p110-delta subunitT67849SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SwissTargetPrediction and SEA
Q9BV23ABHD6Monoacylglycerol lipase ABHD6T81452SwissTargetPrediction
Q13093PLA2G7LDL-associated phospholipase A2T69912SwissTargetPrediction
Q8NCG7DAGLBSn1-specific diacylglycerol lipase betaT15509SwissTargetPrediction
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
Q13822ENPP2AutotaxinT63512SEA
O60906SMPD2Neutral sphingomyelinaseT57316SEA
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
T80276DI0062Breast cancer[ICD-11: 2C60-2C6Y]P42336PIK3CA
T80276DI0151Follicular lymphoma[ICD-11: 2A80]P42336PIK3CA
T80276DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P42336PIK3CA
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
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
T86591DI0187Hyperlipidemia[ICD-11: 5C80]Q07869PPARA
T86591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q07869PPARA
T86591DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q07869PPARA
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T38529DI0003Abortion[ICD-11: JA00]P43116PTGER2
T38529DI0102Coronary atherosclerosis[ICD-11: BA52]P43116PTGER2
T38529DI0121Diabetic foot ulcer[ICD-11: BD54]P43116PTGER2
T38529DI0166Glaucoma[ICD-11: 9C61]P43116PTGER2
T38529DI0356Pulmonary hypertension[ICD-11: BB01]P43116PTGER2
T38529DI0378Sexual dysfunction[ICD-11: HA00-HA01]P43116PTGER2
T38529DI0413Transplant rejection[ICD-11: NE84]P43116PTGER2
T67849DI0151Follicular lymphoma[ICD-11: 2A80]O00329PIK3CD
T67849DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00329PIK3CD
T67849DI0249Mature B-cell leukaemia[ICD-11: 2A82]O00329PIK3CD
T67849DI0250Mature B-cell lymphoma[ICD-11: 2A85]O00329PIK3CD
T67849DI0395Stomach cancer[ICD-11: 2B72]O00329PIK3CD
T69912DI0025Alzheimer disease[ICD-11: 8A20]Q13093PLA2G7
T69912DI0035Arterial occlusive disease[ICD-11: BD40]Q13093PLA2G7
T69912DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]Q13093PLA2G7
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
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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