ingol-7,8,12-triacetate-3-(4-methoxyphenyl)acetate



Compound IDCDAMM01922
Common nameingol-7,8,12-triacetate-3-(4-methoxyphenyl)acetate
IUPAC name(4,8,9-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-13-yl) 2-(4-methoxyphenyl)acetate
Molecular formulaC35H44O11

Experimental data

Retention time4.29
Adduct[M+H]+
Actual mz641.299
Theoretical mz641.295
Error6.12
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1933

Identifiers and class information

Inchi keyQIBBWTGAUNURQV-PIVZQJLASA-N
SmilesO=C(OC1C(=CC23OC3(C(=O)C(C)C(OC(=O)C)C4C(C1OC(=O)C)C4(C)C)CC(C)C2OC(=O)CC5=CC=C(OC)C=C5)C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa 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)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)7
    Number of reactive functional groups (#rtvFG)6
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)640.726
    Computed dipole moment(dipole)9.666
    Total solvent accessible surface area (SASA)872.419
    Hydrophobic component of SASA (FOSA)652.302
    Hydrophilic component of SASA (FISA)105.346
    Pie component of the SASA (PISA)114.771
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1833.86
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)12.75
    Free energy of solvation of dipole (dip^2/V)0.0509428
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.830522
    Predicted polarizability in cubic angstroms (QPpolrz)63.838
    Predicted hexadecane/gas partition coefficient (QPlogPC16)16.374
    Predicted octanol/gas partition coefficient (QPlogPoct)29.021
    Predicted water/gas partition coefficient (QPlogPw)14.33
    Predicted octanol/water partition coefficient (QPlogPo/w)4.455
    Predicted aqueous solubility (QPlogS)-4.934
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.528
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.822
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)992.899
    Predicted brain/blood partition coefficient (QPlogBB)-0.877
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)490.913
    Predicted skin permeability, log Kp (QPlogKp)-2.385
    PM3 calculated ionization potential (IP(ev))9.228
    PM3 calculated electron affinity (EA(eV))-0.104
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)0.234
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)80.754
    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)171.434
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SEA

    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

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