Debenzoyldunnianin



Compound IDCDAMM01927
Common nameDebenzoyldunnianin
IUPAC name4,5,7-trihydroxy-6-(hydroxymethyl)-2,6,7-trimethyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one
Molecular formulaC15H24O6

Experimental data

Retention time10.72
Adduct[M+H]+
Actual mz301.168
Theoretical mz301.164
Error13.36
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8155

Identifiers and class information

Inchi keyNAECYUSKLVRTLN-RVHIKYGGNA-N
SmilesO=C1OC2CC3(C1)C(C)CC(O)C3(O)C(C)(CO)C2(O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa 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)5
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)300.351
    Computed dipole moment(dipole)1.208
    Total solvent accessible surface area (SASA)456.091
    Hydrophobic component of SASA (FOSA)284.157
    Hydrophilic component of SASA (FISA)171.933
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)860.37
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)7.9
    Free energy of solvation of dipole (dip^2/V)0.0016969
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0346422
    Globularity descriptor (glob)0.959189
    Predicted polarizability in cubic angstroms (QPpolrz)25.068
    Predicted hexadecane/gas partition coefficient (QPlogPC16)8.95
    Predicted octanol/gas partition coefficient (QPlogPoct)18.147
    Predicted water/gas partition coefficient (QPlogPw)14.523
    Predicted octanol/water partition coefficient (QPlogPo/w)0.208
    Predicted aqueous solubility (QPlogS)-1.766
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.325
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.192
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)231.983
    Predicted brain/blood partition coefficient (QPlogBB)-0.984
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)101.973
    Predicted skin permeability, log Kp (QPlogKp)-4.208
    PM3 calculated ionization potential (IP(ev))10.649
    PM3 calculated electron affinity (EA(eV))-0.841
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)-0.446
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)70.501
    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)106.175
    Number of nitrogen and oxygen atoms (#NandO)6
    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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