Retinyl palmitate



Compound IDCDAMM02907
Common nameRetinyl palmitate
IUPAC name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
Molecular formulaC36H60O2

Experimental data

Retention time3.37
Adduct[M+H]+
Actual mz525.464
Theoretical mz525.466
Error4.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7054

Identifiers and class information

Inchi keyVYGQUTWHTHXGQB-FFHKNEKCSA-N
SmilesO=C(OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)CCCCCCCCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)10
    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)23
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)524.869
    Computed dipole moment(dipole)4.043
    Total solvent accessible surface area (SASA)1202.88
    Hydrophobic component of SASA (FOSA)1096.61
    Hydrophilic component of SASA (FISA)56.653
    Pie component of the SASA (PISA)49.609
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2143.48
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)2
    Free energy of solvation of dipole (dip^2/V)0.0076245
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.668381
    Predicted polarizability in cubic angstroms (QPpolrz)65.334
    Predicted hexadecane/gas partition coefficient (QPlogPC16)20.712
    Predicted octanol/gas partition coefficient (QPlogPoct)21.292
    Predicted water/gas partition coefficient (QPlogPw)0.233
    Predicted octanol/water partition coefficient (QPlogPo/w)11.971
    Predicted aqueous solubility (QPlogS)-14.22
    Conformation-independent predicted aqueous solubility (CIQPlogS)-9.392
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-7.135
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2875.16
    Predicted brain/blood partition coefficient (QPlogBB)-1.668
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1549.21
    Predicted skin permeability, log Kp (QPlogKp)-0.181
    PM3 calculated ionization potential (IP(ev))8.591
    PM3 calculated electron affinity (EA(eV))0.516
    Number of likely metabolic reactions (#metab)6
    Prediction of binding to human serum albumin (QPlogKhsa)3.329
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
    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)36.815
    Number of nitrogen and oxygen atoms (#NandO)2
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    P10276RARARetinoic acid receptor alphaT94085SEA
    O43174CYP26A1Cytochrome P450 26A1T84634SEA
    P19793RXRARetinoid X receptor alpha (by homology)T13726SEA
    P02753RBP4Plasma retinol-binding proteinT55703SEA
    P35398RORANuclear receptor ROR-alphaT43206SEA
    P35813PPM1AProtein phosphatase 2C alphaT55260SEA
    P28702RXRBRetinoid X receptor betaT60077SEA
    P13631RARGRetinoic acid receptor gammaT82146SEA
    P48443RXRGRetinoid X receptor gammaT46456SEA
    P10826RARBRetinoic acid receptor betaT61657SEA
    Q92753RORBNuclear receptor ROR-betaT48812SEA
    Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    T94085DI0025Alzheimer disease[ICD-11: 8A20]P10276RARA
    T94085DI0251Mature T-cell lymphoma[ICD-11: 2A90]P10276RARA
    T84634DI0314Oesophagitis[ICD-11: DA24]O43174CYP26A1
    T13726DI0225Kaposi sarcoma[ICD-11: 2B57]P19793RXRA
    T13726DI0283Mycosis fungoides[ICD-11: 2B01]P19793RXRA
    T55703DI0212Inherited retinal dystrophy[ICD-11: 9B70]P02753RBP4
    T43206DI0235Liver cancer[ICD-11: 2C12]P35398RORA
    T43206DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35398RORA
    T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
    T60077DI0225Kaposi sarcoma[ICD-11: 2B57]P28702RXRB
    T82146DI0005Acne vulgaris[ICD-11: ED80]P13631RARG
    T82146DI0012Acute myeloid leukaemia[ICD-11: 2A60]P13631RARG
    T82146DI0225Kaposi sarcoma[ICD-11: 2B57]P13631RARG
    T82146DI0277Muscle calcification/ossification[ICD-11: FB31]P13631RARG
    T82146DI0351Psoriasis[ICD-11: EA90]P13631RARG
    T46456DI0225Kaposi sarcoma[ICD-11: 2B57]P48443RXRG
    T46456DI0232Light sensitivity impairment[ICD-11: 9D45]P48443RXRG
    T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
    T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1

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