stavaroside C



Compound IDCDAMM01942
Common namestavaroside C
IUPAC name[17-acetyl-11-acetyloxy-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
Molecular formulaC52H76O18

Experimental data

Retention time19.47
Adduct[M+2H]2+
Actual mz495.259
Theoretical mz495.259
Error0.25
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.0305

Identifiers and class information

Inchi keyJGMYABDQXYISIR-XXISUVSKSA-N
SmilesO=C(OC1C(OC(=O)C)C2C(O)(CC=C3CC(OC4(OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)C(OC)C4)C)CCC32C)C7(O)CCC(C(=O)C)C17C)C=8C=CC=CC8
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)12
    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)17
    Number of reactive functional groups (#rtvFG)6
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)989.162
    Computed dipole moment(dipole)4.285
    Total solvent accessible surface area (SASA)1287.96
    Hydrophobic component of SASA (FOSA)943.968
    Hydrophilic component of SASA (FISA)162.912
    Pie component of the SASA (PISA)181.079
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)2744.25
    Number of hydrogen bond donors (donorHB)4
    Number of hydrogen bond acceptors (accptHB)24.3
    Free energy of solvation of dipole (dip^2/V)0.0066913
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0377341
    Globularity descriptor (glob)0.736001
    Predicted polarizability in cubic angstroms (QPpolrz)94.484
    Predicted hexadecane/gas partition coefficient (QPlogPC16)26.815
    Predicted octanol/gas partition coefficient (QPlogPoct)51.154
    Predicted water/gas partition coefficient (QPlogPw)31.202
    Predicted octanol/water partition coefficient (QPlogPo/w)4.923
    Predicted aqueous solubility (QPlogS)-7.298
    Conformation-independent predicted aqueous solubility (CIQPlogS)-9.704
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.667
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)282.491
    Predicted brain/blood partition coefficient (QPlogBB)-2.466
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)126.168
    Predicted skin permeability, log Kp (QPlogKp)-2.252
    PM3 calculated ionization potential (IP(ev))9.892
    PM3 calculated electron affinity (EA(eV))0.369
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)0.26
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)73.724
    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)203.459
    Number of nitrogen and oxygen atoms (#NandO)18
    Number of violations of Lipinski’s rule of five (RuleOfFive)2
    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
    P08183ABCB1P-glycoprotein 1T25258SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1

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