Sanggenon T



Compound IDCDAMM01907
Common nameSanggenon T
IUPAC name6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-hydroxy-4-methylpentyl)cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular formulaC40H40O12

Experimental data

Retention time10.32
Adduct[M+H]+
Actual mz713.252
Theoretical mz713.259
Error10.48
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.9528

Identifiers and class information

Inchi keyGAOQBPJLNQMTIW-PKZREXPBNA-N
SmilesO=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3O)C1)C4C=C(CCCC(O)(C)C)CC(C5=CC=C(O)C=C5O)C4C(=O)C6=CC=C(O)C=C6O
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)8
    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)15
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)712.749
    Computed dipole moment(dipole)7.318
    Total solvent accessible surface area (SASA)969.717
    Hydrophobic component of SASA (FOSA)273.255
    Hydrophilic component of SASA (FISA)366.887
    Pie component of the SASA (PISA)329.574
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1961.76
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)9.5
    Free energy of solvation of dipole (dip^2/V)0.027301
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0259196
    Globularity descriptor (glob)0.781539
    Predicted polarizability in cubic angstroms (QPpolrz)65.872
    Predicted hexadecane/gas partition coefficient (QPlogPC16)22.811
    Predicted octanol/gas partition coefficient (QPlogPoct)39.004
    Predicted water/gas partition coefficient (QPlogPw)23.091
    Predicted octanol/water partition coefficient (QPlogPo/w)4.364
    Predicted aqueous solubility (QPlogS)-6.957
    Conformation-independent predicted aqueous solubility (CIQPlogS)-10.875
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.639
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3.286
    Predicted brain/blood partition coefficient (QPlogBB)-4.345
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.024
    Predicted skin permeability, log Kp (QPlogKp)-5.68
    PM3 calculated ionization potential (IP(ev))8.633
    PM3 calculated electron affinity (EA(eV))0.497
    Number of likely metabolic reactions (#metab)16
    Prediction of binding to human serum albumin (QPlogKhsa)0.965
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)22.872
    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)238.533
    Number of nitrogen and oxygen atoms (#NandO)12
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    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
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T70518DI0037Asthma[ICD-11: CA23]P16152CBR1

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