o-Cresol



Compound IDCDAMM00562
Common nameo-Cresol
IUPAC name2-methylphenol
Molecular formulaC7H8O

Experimental data

Retention time13.51
Adduct[M+H]+
Actual mz109.065
Theoretical mz109.065
Error3.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.96

Identifiers and class information

Inchi keyQWVGKYWNOKOFNN-UHFFFAOYSA-N
SmilesOC=1C=CC=CC1C
SuperclassBenzenoids
ClassPhenols

Plant source

  • Piper longum L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)5
    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)1
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)1
    Molecular weight (mol_MW)108.14
    Computed dipole moment(dipole)1.122
    Total solvent accessible surface area (SASA)306.698
    Hydrophobic component of SASA (FOSA)83.686
    Hydrophilic component of SASA (FISA)45.296
    Pie component of the SASA (PISA)177.716
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)458.24
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)0.75
    Free energy of solvation of dipole (dip^2/V)0.002748
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0024454
    Globularity descriptor (glob)0.937239
    Predicted polarizability in cubic angstroms (QPpolrz)13.24
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.393
    Predicted octanol/gas partition coefficient (QPlogPoct)5.465
    Predicted water/gas partition coefficient (QPlogPw)3.957
    Predicted octanol/water partition coefficient (QPlogPo/w)1.936
    Predicted aqueous solubility (QPlogS)-0.759
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.345
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.395
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3684.34
    Predicted brain/blood partition coefficient (QPlogBB)0.159
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2025.43
    Predicted skin permeability, log Kp (QPlogKp)-1.632
    PM3 calculated ionization potential (IP(ev))9.059
    PM3 calculated electron affinity (EA(eV))-0.288
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.374
    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)21.462
    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
    P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
    P05164MPOMyeloperoxidaseT23471SEA
    P14920DAOD-amino-acid oxidaseT33124SEA
    Q12791KCNMA1Calcium-activated potassium channel subunit alpha-1T66538SEA
    P35499SCN4ASodium channel protein type IV alpha subunitT02546SEA
    P09172DBHDopamine beta hydroxylaseT74937SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
    T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
    T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
    T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
    T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
    T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
    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
    T66538DI0037Asthma[ICD-11: CA23]Q12791KCNMA1
    T66538DI0154Functional bladder disorder[ICD-11: GC50]Q12791KCNMA1
    T02546DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]P35499SCN4A
    T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
    T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

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