N-Heptanoylsolamine



Compound IDCDAMM01759
Common nameN-Heptanoylsolamine
IUPAC nameN,N-bis[4-(dimethylamino)butyl]heptanamide
Molecular formulaC19H41N3O

Experimental data

Retention time8.27
Adduct[M+H]+
Actual mz328.334
Theoretical mz328.332
Error4.34
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5977

Identifiers and class information

Inchi keyPPWRHGUJPRPAQC-UHFFFAOYSA-N
SmilesO=C(N(CCCCN(C)C)CCCCN(C)C)CCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)2
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)1
Number of rotatable bonds (#rotor)15
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)327.552
Computed dipole moment(dipole)5.032
Total solvent accessible surface area (SASA)770.24
Hydrophobic component of SASA (FOSA)742.053
Hydrophilic component of SASA (FISA)28.187
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1365.01
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)7
Free energy of solvation of dipole (dip^2/V)0.0185525
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.772614
Predicted polarizability in cubic angstroms (QPpolrz)38.842
Predicted hexadecane/gas partition coefficient (QPlogPC16)11.263
Predicted octanol/gas partition coefficient (QPlogPoct)15.379
Predicted water/gas partition coefficient (QPlogPw)6.653
Predicted octanol/water partition coefficient (QPlogPo/w)2.917
Predicted aqueous solubility (QPlogS)-1.685
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.045
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.289
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)241.18
Predicted brain/blood partition coefficient (QPlogBB)0.142
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)184.452
Predicted skin permeability, log Kp (QPlogKp)-4.724
PM3 calculated ionization potential (IP(ev))9.136
PM3 calculated electron affinity (EA(eV))-1.29
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.25
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)86.663
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)17.596
Van der Waals surface area (PSA)36.585
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)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O75164KDM4ALysine-specific demethylase 4AT18904SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q6QHF9PAOXPolyamine oxidaseT88699SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P10827THRAThyroid hormone receptor alphaT79591SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P06276BCHEButyrylcholinesteraseT99799SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q9NY46SCN3ASodium channel protein type III alpha subunitT76937SEA
Q9UQD0SCN8ASodium channel protein type VIII alpha subunitT58741SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
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
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
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
T99799DI0324Pain[ICD-11: MG30-MG3Z]P06276BCHE
T99799DI0411Tonus and reflex abnormality[ICD-11: MB47]P06276BCHE
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
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
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
T76937DI0030Angina pectoris[ICD-11: BA40]Q9NY46SCN3A
T58741DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q9UQD0SCN8A
T58741DI0135Epileptic encephalopathy[ICD-11: 8A62]Q9UQD0SCN8A
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
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
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

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