4-(1-Methylethenyl)benzaldehyde



Compound IDCDAMM02947
Common name4-(1-Methylethenyl)benzaldehyde
IUPAC name4-prop-1-en-2-ylbenzaldehyde
Molecular formulaC10H10O

Experimental data

Retention time14.27
Adduct[M+H]+
Actual mz147.079
Theoretical mz147.08
Error11.4
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.8048

Identifiers and class information

Inchi keyIRWAASJGTLXGMV-UHFFFAOYSA-N
SmilesO=CC1=CC=C(C=C1)C(=C)C
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Clitoria ternatea L.

    • 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)2
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)146.188
    Computed dipole moment(dipole)4.262
    Total solvent accessible surface area (SASA)377.102
    Hydrophobic component of SASA (FOSA)132.841
    Hydrophilic component of SASA (FISA)77.353
    Pie component of the SASA (PISA)166.908
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)595.755
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0304833
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.907999
    Predicted polarizability in cubic angstroms (QPpolrz)17.998
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.517
    Predicted octanol/gas partition coefficient (QPlogPoct)6.788
    Predicted water/gas partition coefficient (QPlogPw)3.817
    Predicted octanol/water partition coefficient (QPlogPo/w)1.836
    Predicted aqueous solubility (QPlogS)-1.818
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.609
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.817
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1829.63
    Predicted brain/blood partition coefficient (QPlogBB)-0.183
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)950.458
    Predicted skin permeability, log Kp (QPlogKp)-2.165
    PM3 calculated ionization potential (IP(ev))9.361
    PM3 calculated electron affinity (EA(eV))0.771
    Number of likely metabolic reactions (#metab)1
    Prediction of binding to human serum albumin (QPlogKhsa)-0.272
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)96.089
    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)37.271
    Number of nitrogen and oxygen atoms (#NandO)1
    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
    P11509CYP2A6Cytochrome P450 2A6T06455SEA
    P80404ABATGamma-amino-N-butyrate transaminaseT59045SEA
    P51649ALDH5A1Succinate semialdehyde dehydrogenaseT13259SEA
    Q9C000NLRP1NLR pyrin domain containing 1T86910SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
    T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
    T59045DI0060Brain cancer[ICD-11: 2A00]P80404ABAT
    T59045DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P80404ABAT
    T59045DI0135Epileptic encephalopathy[ICD-11: 8A62]P80404ABAT
    T59045DI0266Mineral deficiency[ICD-11: 5B5K]P80404ABAT
    T59045DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P80404ABAT
    T13259DI0122Diagnostic imaging[ICD-11: N.A.]P51649ALDH5A1
    T13259DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P51649ALDH5A1

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