Sorocein M



Compound IDCDAMM03010
Common nameSorocein M
IUPAC name[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-[6-(2,4-dihydroxyphenyl)-2-[4-[2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
Molecular formulaC39H40O10

Experimental data

Retention time19.43
Adduct[M+H]+
Actual mz669.266
Theoretical mz669.269
Error5.49
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.5773

Identifiers and class information

Inchi keyMKVXRXTVDGOLCF-NKMVCNSYNA-N
SmilesO=C(C1=CC=C(O)C(=C1O)CCC(O)(C)C)C2C(C=C(C)CC2C3=CC=C(O)C=C3O)C4=C(O)C=C(C=CC5=CC=C(O)C=C5O)C=C4O
SuperclassPhenylpropanoids and polyketides
ClassDiarylheptanoids

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)17
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)668.739
    Computed dipole moment(dipole)5.364
    Total solvent accessible surface area (SASA)944.362
    Hydrophobic component of SASA (FOSA)270.334
    Hydrophilic component of SASA (FISA)329.013
    Pie component of the SASA (PISA)345.015
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1894.43
    Number of hydrogen bond donors (donorHB)8
    Number of hydrogen bond acceptors (accptHB)7.75
    Free energy of solvation of dipole (dip^2/V)0.0151901
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0232118
    Globularity descriptor (glob)0.784052
    Predicted polarizability in cubic angstroms (QPpolrz)62.04
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.286
    Predicted octanol/gas partition coefficient (QPlogPoct)37.756
    Predicted water/gas partition coefficient (QPlogPw)22.177
    Predicted octanol/water partition coefficient (QPlogPo/w)4.637
    Predicted aqueous solubility (QPlogS)-6.395
    Conformation-independent predicted aqueous solubility (CIQPlogS)-10.374
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.672
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)7.514
    Predicted brain/blood partition coefficient (QPlogBB)-4.029
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2.503
    Predicted skin permeability, log Kp (QPlogKp)-4.736
    PM3 calculated ionization potential (IP(ev))8.473
    PM3 calculated electron affinity (EA(eV))0.459
    Number of likely metabolic reactions (#metab)15
    Prediction of binding to human serum albumin (QPlogKhsa)0.851
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)43.858
    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)202.544
    Number of nitrogen and oxygen atoms (#NandO)10
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    Number of violations of Jorgensen’s rule of three (RuleOfThree)3

    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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