8-Deoxy-15-(3\'-hydroxy-2\'-methyl-propanoyl)-lactucin-3\'-sulfate



Compound IDCDAMM02983
Common name8-Deoxy-15-(3\'-hydroxy-2\'-methyl-propanoyl)-lactucin-3\'-sulfate
IUPAC name(6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl)methyl 2-methyl-3-sulfooxypropanoate
Molecular formulaC19H22O9S

Experimental data

Retention time3.22
Adduct[M+H]+
Actual mz427.111
Theoretical mz427.105
Error12.93
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7506

Identifiers and class information

Inchi keySRHOHYYJDPEABB-ROSYFUQCNA-N
SmilesO=C1OC2C3C(C(=O)C=C3COC(=O)C(C)COS(=O)(=O)O)=C(C)CCC2C1=C
SuperclassOrganoheterocyclic compounds
ClassLactones

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)1
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)8
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)426.437
    Computed dipole moment(dipole)6.704
    Total solvent accessible surface area (SASA)707.914
    Hydrophobic component of SASA (FOSA)354.232
    Hydrophilic component of SASA (FISA)284.266
    Pie component of the SASA (PISA)67.138
    Weakly polar component of the SASA (WPSA)2.279
    Total solvent accesible volume (volume)1262.41
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)11
    Free energy of solvation of dipole (dip^2/V)0.0356031
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0155386
    Globularity descriptor (glob)0.797968
    Predicted polarizability in cubic angstroms (QPpolrz)39.872
    Predicted hexadecane/gas partition coefficient (QPlogPC16)12.711
    Predicted octanol/gas partition coefficient (QPlogPoct)21.301
    Predicted water/gas partition coefficient (QPlogPw)14.349
    Predicted octanol/water partition coefficient (QPlogPo/w)1.199
    Predicted aqueous solubility (QPlogS)-3.732
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.729
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.314
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)5.056
    Predicted brain/blood partition coefficient (QPlogBB)-2.889
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.135
    Predicted skin permeability, log Kp (QPlogKp)-5.754
    PM3 calculated ionization potential (IP(ev))10.171
    PM3 calculated electron affinity (EA(eV))0.773
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)-0.671
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)46.563
    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)169.932
    Number of nitrogen and oxygen atoms (#NandO)9
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    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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