Salannin



Compound IDCDAMM01881
Common nameSalannin
IUPAC name[14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
Molecular formulaC34H44O9

Experimental data

Retention time4.16
Adduct[M+H]+
Actual mz597.312
Theoretical mz597.306
Error10.09
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3679

Identifiers and class information

Inchi keyCJHBVBNPNXOWBA-RGSWAVSHNA-N
SmilesO=C(OC1CC(OC(=O)C)C2(C)COC3C4OC5C(=C(C)C(C6=COC=C6)C5)C4(C)C(CC(=O)OC)C1(C)C32)C(=CC)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    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)5
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)596.716
    Computed dipole moment(dipole)7.689
    Total solvent accessible surface area (SASA)801.964
    Hydrophobic component of SASA (FOSA)603.675
    Hydrophilic component of SASA (FISA)82.504
    Pie component of the SASA (PISA)115.785
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1685
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)9.9
    Free energy of solvation of dipole (dip^2/V)0.0350874
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.853907
    Predicted polarizability in cubic angstroms (QPpolrz)59.175
    Predicted hexadecane/gas partition coefficient (QPlogPC16)14.9
    Predicted octanol/gas partition coefficient (QPlogPoct)25.616
    Predicted water/gas partition coefficient (QPlogPw)11.646
    Predicted octanol/water partition coefficient (QPlogPo/w)5.031
    Predicted aqueous solubility (QPlogS)-5.417
    Conformation-independent predicted aqueous solubility (CIQPlogS)-7.625
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.448
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1635
    Predicted brain/blood partition coefficient (QPlogBB)-0.492
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)841.663
    Predicted skin permeability, log Kp (QPlogKp)-2.152
    PM3 calculated ionization potential (IP(ev))9.062
    PM3 calculated electron affinity (EA(eV))0.248
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)0.649
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)88.004
    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)121.941
    Number of nitrogen and oxygen atoms (#NandO)9
    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
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1

    Copyright © 2025