Nicandrose E



Compound IDCDAMM02972
Common nameNicandrose E
IUPAC name[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
Molecular formulaC31H54O14

Experimental data

Retention time15.1
Adduct[M+H]+
Actual mz651.357
Theoretical mz651.358
Error2.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.6098

Identifiers and class information

Inchi keyJBOQGWGVWAGTCW-RWXOLKIFNA-N
SmilesO=C(OC1C(OC(CO)C(O)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)C(C)CC)CO)CCCCCCCCC
SuperclassLipids and lipid-like molecules
ClassSaccharolipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    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)24
    Number of reactive functional groups (#rtvFG)5
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)650.759
    Computed dipole moment(dipole)8.279
    Total solvent accessible surface area (SASA)878.921
    Hydrophobic component of SASA (FOSA)684.234
    Hydrophilic component of SASA (FISA)194.687
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1893.92
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)17.7
    Free energy of solvation of dipole (dip^2/V)0.0361924
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0450307
    Globularity descriptor (glob)0.842279
    Predicted polarizability in cubic angstroms (QPpolrz)54.23
    Predicted hexadecane/gas partition coefficient (QPlogPC16)17.732
    Predicted octanol/gas partition coefficient (QPlogPoct)35.182
    Predicted water/gas partition coefficient (QPlogPw)22.622
    Predicted octanol/water partition coefficient (QPlogPo/w)2.182
    Predicted aqueous solubility (QPlogS)-2.191
    Conformation-independent predicted aqueous solubility (CIQPlogS)-5.221
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.084
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)141.151
    Predicted brain/blood partition coefficient (QPlogBB)-2.712
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)59.602
    Predicted skin permeability, log Kp (QPlogKp)-2.803
    PM3 calculated ionization potential (IP(ev))10.652
    PM3 calculated electron affinity (EA(eV))-0.58
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.608
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)52.279
    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)206.991
    Number of nitrogen and oxygen atoms (#NandO)14
    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
    P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
    O00206TLR4Toll-like receptor 4 (by homology)T81443SEA
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P16109SELPP-selectinT10965SEA
    O00142TK2Thymidine kinase, mitochondrialT22976SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
    T81443DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]O00206TLR4
    T81443DI0346Prostate cancer[ICD-11: 2C82]O00206TLR4
    T81443DI0375Sepsis[ICD-11: 1G40-1G41]O00206TLR4
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T22976DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00142TK2

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