2-Furanmethanol



Compound IDCDAMM02908
Common name2-Furanmethanol
IUPAC namefuran-2-ylmethanol
Molecular formulaC5H6O2

Experimental data

Retention time17.92
Adduct[M+Na]+
Actual mz121.026
Theoretical mz121.026
Error0.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.7999

Identifiers and class information

Inchi keyXPFVYQJUAUNWIW-UHFFFAOYSA-N
SmilesOCC=1OC=CC1
SuperclassOrganoheterocyclic compounds
ClassHeteroaromatic compounds

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)7
    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)1
    Molecular weight (mol_MW)98.101
    Computed dipole moment(dipole)2.242
    Total solvent accessible surface area (SASA)271.582
    Hydrophobic component of SASA (FOSA)59.09
    Hydrophilic component of SASA (FISA)56.212
    Pie component of the SASA (PISA)156.28
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)392.72
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)2.2
    Free energy of solvation of dipole (dip^2/V)0.0128045
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0081007
    Globularity descriptor (glob)0.954962
    Predicted polarizability in cubic angstroms (QPpolrz)9.771
    Predicted hexadecane/gas partition coefficient (QPlogPC16)3.782
    Predicted octanol/gas partition coefficient (QPlogPoct)5.19
    Predicted water/gas partition coefficient (QPlogPw)5.008
    Predicted octanol/water partition coefficient (QPlogPo/w)0.999
    Predicted aqueous solubility (QPlogS)0.042
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.78
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.006
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2902.97
    Predicted brain/blood partition coefficient (QPlogBB)0.032
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1565.41
    Predicted skin permeability, log Kp (QPlogKp)-1.813
    PM3 calculated ionization potential (IP(ev))9.124
    PM3 calculated electron affinity (EA(eV))-0.515
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.749
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.773
    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)31.72
    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
    P00491PNPPurine nucleoside phosphorylaseT78198SEA
    Q9ULD8KCNH3Voltage-gated potassium channel Kv12.2T62643SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
    T78198DI0167Gout[ICD-11: FA25]P00491PNP
    T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
    T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
    T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP

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