Acutine



Compound IDCDAMM00740
Common nameAcutine
IUPAC name2-hept-4-enyl-1H-quinolin-4-one
Molecular formulaC16H19NO

Experimental data

Retention time9.51
Adduct[M+H]+
Actual mz242.158
Theoretical mz242.154
Error14.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9828

Identifiers and class information

Inchi keyNNRQRIKGBJBXDO-ARJAWSKDSA-N
SmilesO=C1C=C(NC=2C=CC=CC12)CCCC=CCC
SuperclassOrganoheterocyclic compounds
ClassQuinolines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)241.332
Computed dipole moment(dipole)7.345
Total solvent accessible surface area (SASA)565.825
Hydrophobic component of SASA (FOSA)281.475
Hydrophilic component of SASA (FISA)64.906
Pie component of the SASA (PISA)219.444
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)937.448
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2.5
Free energy of solvation of dipole (dip^2/V)0.0575471
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0044183
Globularity descriptor (glob)0.81868
Predicted polarizability in cubic angstroms (QPpolrz)30.248
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.028
Predicted octanol/gas partition coefficient (QPlogPoct)12.895
Predicted water/gas partition coefficient (QPlogPw)5.839
Predicted octanol/water partition coefficient (QPlogPo/w)3.897
Predicted aqueous solubility (QPlogS)-4.857
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.686
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.512
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2401.04
Predicted brain/blood partition coefficient (QPlogBB)-0.383
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1275.02
Predicted skin permeability, log Kp (QPlogKp)-1.463
PM3 calculated ionization potential (IP(ev))8.449
PM3 calculated electron affinity (EA(eV))0.351
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.465
Predicted qualitative human oral absorption (HumanOralAbsorption)3
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)41.781
Number of nitrogen and oxygen atoms (#NandO)2
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
P05164MPOMyeloperoxidaseT23471SEA
P14920DAOD-amino-acid oxidaseT33124SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
P08151GLI1Zinc finger protein GLI1T40890SEA
P55786NPEPPSPuromycin-sensitive aminopeptidaseT15610SEA
O60911CTSVCathepsin (V and K)T93653SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T23471DI0229Left ventricular failure[ICD-11: BD11]P05164MPO
T23471DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P05164MPO
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T15610DI0012Acute myeloid leukaemia[ICD-11: 2A60]P55786NPEPPS
T15610DI0284Myelodysplastic syndrome[ICD-11: 2A37]P55786NPEPPS
T93653DI0055Bone cancer[ICD-11: 2B5Z]O60911CTSV
T93653DI0087Chronic pain[ICD-11: MG30]O60911CTSV

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