(Z)-1-Methyl-2-(tridec-7-enyl)quinolin-4-one



Compound IDCDAMM00855
Common name(Z)-1-Methyl-2-(tridec-7-enyl)quinolin-4-one
IUPAC name1-methyl-2-tridec-7-enylquinolin-4-one
Molecular formulaC23H33NO

Experimental data

Retention time20.21
Adduct[M+H]+
Actual mz340.259
Theoretical mz340.263
Error11.1
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.2079

Identifiers and class information

Inchi keyGXRKDSSARDBYHW-FPLPWBNLSA-N
SmilesO=C1C=C(N(C=2C=CC=CC12)C)CCCCCCC=CCCCCC
SuperclassOrganoheterocyclic compounds
ClassQuinolines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)3
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)11
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)339.52
Computed dipole moment(dipole)6.701
Total solvent accessible surface area (SASA)769.052
Hydrophobic component of SASA (FOSA)512.194
Hydrophilic component of SASA (FISA)56.714
Pie component of the SASA (PISA)200.144
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1335.14
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2.5
Free energy of solvation of dipole (dip^2/V)0.0336296
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.762479
Predicted polarizability in cubic angstroms (QPpolrz)42.127
Predicted hexadecane/gas partition coefficient (QPlogPC16)12.642
Predicted octanol/gas partition coefficient (QPlogPoct)14.848
Predicted water/gas partition coefficient (QPlogPw)3.353
Predicted octanol/water partition coefficient (QPlogPo/w)6.63
Predicted aqueous solubility (QPlogS)-7.691
Conformation-independent predicted aqueous solubility (CIQPlogS)-5.723
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.33
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2871.29
Predicted brain/blood partition coefficient (QPlogBB)-0.75
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1546.95
Predicted skin permeability, log Kp (QPlogKp)-0.804
PM3 calculated ionization potential (IP(ev))8.404
PM3 calculated electron affinity (EA(eV))0.349
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)1.358
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)32.401
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)1
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
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P21554CNR1Cannabinoid receptor 1 (by homology)T76685SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
P34972CNR2Cannabinoid receptor 2T37693SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P35398RORANuclear receptor ROR-alphaT43206SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q15746MYLKMyosin light chain kinase, smooth muscleT97141SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
Q9NR97TLR8Toll-like receptor 8T48703SEA
Q9NYK1TLR7Toll-like receptor (TLR7/TLR9)T46482SEA
Q9UGI6KCNN3Small conductance calcium-activated potassium channel protein 3T04388SEA
Q92753RORBNuclear receptor ROR-betaT48812SEA
Q92887CMOATMultidrug resistance-associated protein 2T61792SEA
Q4ZFZ2FSHRFollicle-stimulating hormone receptorT68334SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
T97141DI0127Duodenal ulcer[ICD-11: DA63]Q15746MYLK
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T48703DI0133Epidermal dysplasias[ICD-11: EK90]Q9NR97TLR8
T48703DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]Q9NR97TLR8
T48703DI0180Herpes simplex infection[ICD-11: 1F00]Q9NR97TLR8
T48703DI0239Lupus erythematosus[ICD-11: 4A40]Q9NR97TLR8
T48703DI0252Melanoma[ICD-11: 2C30]Q9NR97TLR8
T48703DI0283Mycosis fungoides[ICD-11: 2B01]Q9NR97TLR8
T48703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NR97TLR8
T48703DI0393Squamous cell carcinoma[ICD-11: 2B60-2D01]Q9NR97TLR8
T48703DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q9NR97TLR8
T46482DI0243Malaria[ICD-11: 1F40-1F45]Q9NYK1TLR7
T46482DI0384Skin disease[ICD-11: EA00-EM0Z]Q9NYK1TLR7
T04388DI0285Myelopathy[ICD-11: 8B42]Q9UGI6KCNN3
T68334DI0144Female infertility[ICD-11: GA31]Q4ZFZ2FSHR

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