(2R*,3R*)-1,2,3-Butanetriol



Compound IDCDAMM01853
Common name(2R*,3R*)-1,2,3-Butanetriol
IUPAC namebutane-1,2,3-triol
Molecular formulaC4H10O3

Experimental data

Retention time14.9
Adduct[M+H]+
Actual mz107.07
Theoretical mz107.07
Error6.31
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9079

Identifiers and class information

Inchi keyYAXKTBLXMTYWDQ-UHFFFAOYNA-N
SmilesOCC(O)C(O)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)6
    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)-1
    Molecular weight (mol_MW)106.121
    Computed dipole moment(dipole)2.926
    Total solvent accessible surface area (SASA)297.503
    Hydrophobic component of SASA (FOSA)163.654
    Hydrophilic component of SASA (FISA)133.849
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)439.365
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)5.1
    Free energy of solvation of dipole (dip^2/V)0.0194891
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.029692
    Globularity descriptor (glob)0.939486
    Predicted polarizability in cubic angstroms (QPpolrz)8.219
    Predicted hexadecane/gas partition coefficient (QPlogPC16)4.03
    Predicted octanol/gas partition coefficient (QPlogPoct)9.216
    Predicted water/gas partition coefficient (QPlogPw)9.66
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.831
    Predicted aqueous solubility (QPlogS)-0.134
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.386
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.511
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)532.856
    Predicted brain/blood partition coefficient (QPlogBB)-0.749
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)250.523
    Predicted skin permeability, log Kp (QPlogKp)-3.506
    PM3 calculated ionization potential (IP(ev))10.758
    PM3 calculated electron affinity (EA(eV))-2.439
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.949
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)70.88
    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)65.286
    Number of nitrogen and oxygen atoms (#NandO)3
    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

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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