Funebrine



Compound IDCDAMM01878
Common nameFunebrine
IUPAC name3-[[1-(4,5-dimethyl-2-oxooxolan-3-yl)-5-(hydroxymethyl)pyrrol-2-yl]methylideneamino]-4,5-dimethyloxolan-2-one
Molecular formulaC18H24N2O5

Experimental data

Retention time28.21
Adduct[M+H]+
Actual mz349.179
Theoretical mz349.176
Error8.37
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2666

Identifiers and class information

Inchi keyRYQKWJPWKLPCHJ-HSUKIFAQNA-N
SmilesO=C1OC(C)C(C)C1N=CC2=CC=C(N2C3C(=O)OC(C)C3C)CO
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)348.398
    Computed dipole moment(dipole)13.47
    Total solvent accessible surface area (SASA)600.31
    Hydrophobic component of SASA (FOSA)362.272
    Hydrophilic component of SASA (FISA)148.34
    Pie component of the SASA (PISA)89.697
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1106.65
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)9.2
    Free energy of solvation of dipole (dip^2/V)0.163953
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0153254
    Globularity descriptor (glob)0.861911
    Predicted polarizability in cubic angstroms (QPpolrz)35.78
    Predicted hexadecane/gas partition coefficient (QPlogPC16)10.445
    Predicted octanol/gas partition coefficient (QPlogPoct)20.305
    Predicted water/gas partition coefficient (QPlogPw)12.206
    Predicted octanol/water partition coefficient (QPlogPo/w)1.493
    Predicted aqueous solubility (QPlogS)-3.092
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.157
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.194
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)388.318
    Predicted brain/blood partition coefficient (QPlogBB)-1.069
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)177.955
    Predicted skin permeability, log Kp (QPlogKp)-3.457
    PM3 calculated ionization potential (IP(ev))9.001
    PM3 calculated electron affinity (EA(eV))0.221
    Number of likely metabolic reactions (#metab)3
    Prediction of binding to human serum albumin (QPlogKhsa)-0.363
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)82.028
    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)110.617
    Number of nitrogen and oxygen atoms (#NandO)7
    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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