3,5-Didecanoylpyridine



Compound IDCDAMM01743
Common name3,5-Didecanoylpyridine
IUPAC name1-(5-decanoylpyridin-3-yl)decan-1-one
Molecular formulaC25H41NO2

Experimental data

Retention time10.12
Adduct[M+H]+
Actual mz388.321
Theoretical mz388.321
Error0.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.1248

Identifiers and class information

Inchi keyTWSXMOSHPGZBJE-UHFFFAOYSA-N
SmilesO=C(C1=CN=CC(=C1)C(=O)CCCCCCCCC)CCCCCCCCC
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)387.604
Computed dipole moment(dipole)5.282
Total solvent accessible surface area (SASA)744.986
Hydrophobic component of SASA (FOSA)571.836
Hydrophilic component of SASA (FISA)102.258
Pie component of the SASA (PISA)70.892
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1424.04
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)5.5
Free energy of solvation of dipole (dip^2/V)0.0195931
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.821672
Predicted polarizability in cubic angstroms (QPpolrz)39.955
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.628
Predicted octanol/gas partition coefficient (QPlogPoct)15.609
Predicted water/gas partition coefficient (QPlogPw)4.136
Predicted octanol/water partition coefficient (QPlogPo/w)5.282
Predicted aqueous solubility (QPlogS)-4.524
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.113
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.756
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1062.15
Predicted brain/blood partition coefficient (QPlogBB)-1.531
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)528.025
Predicted skin permeability, log Kp (QPlogKp)-1.426
PM3 calculated ionization potential (IP(ev))10.55
PM3 calculated electron affinity (EA(eV))1.061
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.516
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)64.902
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

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
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
P14867GABRA1GABA-A receptor; alpha-1/beta-2/gamma-2T51487SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q8NER1TRPV1Vanilloid receptorT83193SEA
P25021HRH2Histamine H2 receptorT30985SEA
P35367HRH1Histamine H1 receptorT77913SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
P08842STSSteryl-sulfataseT33489SEA
P47712PLA2G4ACytosolic phospholipase A2T14834SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
Q16549PCSK7Subtilisin/kexin type 7T33211SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P01130LDLRLDL receptorT94692SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P10826RARBRetinoic acid receptor betaT61657SEA
P18507GABRG2GABA-A receptor; alpha-6/beta-3/gamma-2T08910SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9NQS5GPR84G-protein coupled receptor 84T98091SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
P49019HCAR3Hydroxycarboxylic acid receptor 3T00890SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P29120PCSK1Neuroendocrine convertase 1T36445SEA
Q92824PCSK5Proprotein convertase subtilisin/kexin type 5T38581SEA
Q9BY41HDAC8Histone deacetylase 8T28887SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P47870GABRB2GABA(A) receptor beta-2T80387SEA
P16519PCSK2Neuroendocrine convertase 2T97749SEA
Q9H6Q9KIF20BKinesin-like protein KIF20BT92865SEA

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
T76685DI0031Anorexia nervosa[ICD-11: 6B80]P21554CNR1
T76685DI0214Insomnia[ICD-11: 7A00-7A0Z]P21554CNR1
T76685DI0308Obesity[ICD-11: 5B80-5B81]P21554CNR1
T51487DI0014Acute respiratory distress syndrome[ICD-11: CB00]P14867GABRA1
T51487DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P14867GABRA1
T51487DI0082Chronic insomnia[ICD-11: 7A00]P14867GABRA1
T51487DI0087Chronic pain[ICD-11: MG30]P14867GABRA1
T51487DI0101Corneal disease[ICD-11: 9A76-9A78]P14867GABRA1
T51487DI0112Cystitis[ICD-11: GC00]P14867GABRA1
T51487DI0117Depression[ICD-11: 6A70-6A7Z]P14867GABRA1
T51487DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P14867GABRA1
T51487DI0173Headache[ICD-11: 8A80-8A84]P14867GABRA1
T51487DI0214Insomnia[ICD-11: 7A00-7A0Z]P14867GABRA1
T51487DI0243Malaria[ICD-11: 1F40-1F45]P14867GABRA1
T51487DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P14867GABRA1
T51487DI0411Tonus and reflex abnormality[ICD-11: MB47]P14867GABRA1
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T30985DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]P25021HRH2
T30985DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P25021HRH2
T30985DI0333Peptic ulcer[ICD-11: DA61]P25021HRH2
T77913DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P35367HRH1
T77913DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P35367HRH1
T77913DI0063Breathing abnormality[ICD-11: MD11]P35367HRH1
T77913DI0099Conjunctiva disorder[ICD-11: 9A60]P35367HRH1
T77913DI0105Cough[ICD-11: MD12]P35367HRH1
T77913DI0117Depression[ICD-11: 6A70-6A7Z]P35367HRH1
T77913DI0136Episodic vestibular syndrome[ICD-11: AB31]P35367HRH1
T77913DI0173Headache[ICD-11: 8A80-8A84]P35367HRH1
T77913DI0214Insomnia[ICD-11: 7A00-7A0Z]P35367HRH1
T77913DI0272Morning sickness disorder[ICD-11: SC00]P35367HRH1
T77913DI0292Nasopharyngitis[ICD-11: CA00]P35367HRH1
T77913DI0293Nausea/vomiting[ICD-11: MD90]P35367HRH1
T77913DI0331Parkinsonism[ICD-11: 8A00]P35367HRH1
T77913DI0349Pruritus[ICD-11: EC90]P35367HRH1
T77913DI0366Rheumatoid arthritis[ICD-11: FA20]P35367HRH1
T77913DI0388Sleep-wake disorder[ICD-11: 7A00-7B2Z]P35367HRH1
T77913DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]P35367HRH1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T79591DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10827THRA
T79591DI0197Hypo-thyroidism[ICD-11: 5A00]P10827THRA
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
T14834DI0039Atopic eczema[ICD-11: EA80]P47712PLA2G4A
T94692DI0238Lung cancer[ICD-11: 2C25]P01130LDLR
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T08910DI0117Depression[ICD-11: 6A70-6A7Z]P18507GABRG2
T08910DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P18507GABRG2
T08910DI0411Tonus and reflex abnormality[ICD-11: MB47]P18507GABRG2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T98091DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q9NQS5GPR84
T98091DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NQS5GPR84
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T00890DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P49019HCAR3
T00890DI0128Dyslipidemia[ICD-11: 5C80-5C81]P49019HCAR3
T00890DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P49019HCAR3
T00890DI0351Psoriasis[ICD-11: EA90]P49019HCAR3
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T28887DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9BY41HDAC8
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T80387DI0117Depression[ICD-11: 6A70-6A7Z]P47870GABRB2
T80387DI0214Insomnia[ICD-11: 7A00-7A0Z]P47870GABRB2
T80387DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]P47870GABRB2
T80387DI0411Tonus and reflex abnormality[ICD-11: MB47]P47870GABRB2

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