Alliospiroside A



Compound IDCDAMM01877
Common nameAlliospiroside A
IUPAC name2-[4,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2\'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formulaC38H60O12

Experimental data

Retention time22.9
Adduct[M+H]+
Actual mz709.415
Theoretical mz709.415
Error0.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5372

Identifiers and class information

Inchi keySKHJNNFXCKTDBG-UHFFFAOYNA-N
SmilesOC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    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)10
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)708.885
    Computed dipole moment(dipole)6.636
    Total solvent accessible surface area (SASA)944.425
    Hydrophobic component of SASA (FOSA)704.642
    Hydrophilic component of SASA (FISA)211.252
    Pie component of the SASA (PISA)28.531
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1953.9
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)18.5
    Free energy of solvation of dipole (dip^2/V)0.0225349
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0479822
    Globularity descriptor (glob)0.800323
    Predicted polarizability in cubic angstroms (QPpolrz)65.892
    Predicted hexadecane/gas partition coefficient (QPlogPC16)19.099
    Predicted octanol/gas partition coefficient (QPlogPoct)41.365
    Predicted water/gas partition coefficient (QPlogPw)28.427
    Predicted octanol/water partition coefficient (QPlogPo/w)1.933
    Predicted aqueous solubility (QPlogS)-5.186
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.088
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.899
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)98.31
    Predicted brain/blood partition coefficient (QPlogBB)-2.238
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)40.315
    Predicted skin permeability, log Kp (QPlogKp)-4.352
    PM3 calculated ionization potential (IP(ev))9.831
    PM3 calculated electron affinity (EA(eV))-0.649
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.111
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)35.053
    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)162.968
    Number of nitrogen and oxygen atoms (#NandO)12
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    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
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SEA
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P60568IL2Interleukin-2T61698SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2

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