Ursane



Compound IDCDAMM01893
Common nameUrsane
IUPAC name1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene
Molecular formulaC30H52

Experimental data

Retention time14.71
Adduct[M+H]+
Actual mz413.41
Theoretical mz413.414
Error10.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.8521

Identifiers and class information

Inchi keyOOTXFYSZXCPMPG-YOKQMCFCNA-N
SmilesCC1CCC2(C)CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5CCC43C)C2C1C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa 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)0
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)2
    Molecular weight (mol_MW)412.741
    Computed dipole moment(dipole)0.081
    Total solvent accessible surface area (SASA)683.645
    Hydrophobic component of SASA (FOSA)683.645
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1372.07
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0
    Free energy of solvation of dipole (dip^2/V)4.8e-06
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0.873479
    Predicted polarizability in cubic angstroms (QPpolrz)48.756
    Predicted hexadecane/gas partition coefficient (QPlogPC16)10.889
    Predicted octanol/gas partition coefficient (QPlogPoct)15.625
    Predicted water/gas partition coefficient (QPlogPw)0.355
    Predicted octanol/water partition coefficient (QPlogPo/w)11.935
    Predicted aqueous solubility (QPlogS)-12.932
    Conformation-independent predicted aqueous solubility (CIQPlogS)-12.932
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.579
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
    Predicted brain/blood partition coefficient (QPlogBB)1.561
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
    Predicted skin permeability, log Kp (QPlogKp)6.201
    PM3 calculated ionization potential (IP(ev))10.463
    PM3 calculated electron affinity (EA(eV))-2.673
    Number of likely metabolic reactions (#metab)0
    Prediction of binding to human serum albumin (QPlogKhsa)2.601
    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)0
    Number of nitrogen and oxygen atoms (#NandO)0
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    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
    Q8TDU6GPBAR1G-protein coupled bile acid receptor 1T86273SEA
    P16662UGT2B7UDP-glucuronosyltransferase 2B7T62815SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T86273DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q8TDU6GPBAR1

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