Safflor Yellow A



Compound IDCDAMM00545
Common nameSafflor Yellow A
IUPAC name3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one
Molecular formulaC27H30O15

Experimental data

Retention time13.04
Adduct[2M+H]2+
Actual mz594.663
Theoretical mz594.662
Error1.95
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.7297

Identifiers and class information

Inchi keyYKDBQWHZEDSTAI-ZZXKWVIFNA-N
SmilesO=C(C=CC1=CC=C(O)C=C1)C=2C(=O)C3=C(OC4C(O)C(O)C(OC34)CO)C(O)(C2O)C5OC(CO)C(O)C(O)C5O
SuperclassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives

Plant source

  • Piper longum L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)11
    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)16
    Number of reactive functional groups (#rtvFG)1
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)594.525
    Computed dipole moment(dipole)9.594
    Total solvent accessible surface area (SASA)850.897
    Hydrophobic component of SASA (FOSA)229.883
    Hydrophilic component of SASA (FISA)439.595
    Pie component of the SASA (PISA)181.418
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1604.28
    Number of hydrogen bond donors (donorHB)9
    Number of hydrogen bond acceptors (accptHB)21.3
    Free energy of solvation of dipole (dip^2/V)0.0573702
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0750972
    Globularity descriptor (glob)0.778888
    Predicted polarizability in cubic angstroms (QPpolrz)49.508
    Predicted hexadecane/gas partition coefficient (QPlogPC16)19.662
    Predicted octanol/gas partition coefficient (QPlogPoct)42.87
    Predicted water/gas partition coefficient (QPlogPw)36.623
    Predicted octanol/water partition coefficient (QPlogPo/w)-2.809
    Predicted aqueous solubility (QPlogS)-2.477
    Conformation-independent predicted aqueous solubility (CIQPlogS)-3.388
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.975
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.672
    Predicted brain/blood partition coefficient (QPlogBB)-5.232
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.184
    Predicted skin permeability, log Kp (QPlogKp)-7.446
    PM3 calculated ionization potential (IP(ev))8.919
    PM3 calculated electron affinity (EA(eV))1.045
    Number of likely metabolic reactions (#metab)13
    Prediction of binding to human serum albumin (QPlogKhsa)-1.508
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
    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)278.266
    Number of nitrogen and oxygen atoms (#NandO)15
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P14679TYRTyrosinaseT97035SEA
    P05231IL6Interleukin-6T32578SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6

    Copyright © 2025