Ningpeisinoside



Compound IDCDAMM02223
Common nameNingpeisinoside
IUPAC name9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one
Molecular formulaC34H57NO7

Experimental data

Retention time9.62
Adduct[M+H]+
Actual mz592.42
Theoretical mz592.421
Error2.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1705

Identifiers and class information

Inchi keyOAWUSFAEJKJJFY-MXGSQDAONA-N
SmilesO=C1CC2C3CCC(C(C)C4N(C)CC(C)CC4)C(C)C3CC2C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)CC15
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)1
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)9
Number of reactive functional groups (#rtvFG)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)591.827
Computed dipole moment(dipole)4.875
Total solvent accessible surface area (SASA)876.217
Hydrophobic component of SASA (FOSA)700.129
Hydrophilic component of SASA (FISA)176.088
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1791.94
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)14.2
Free energy of solvation of dipole (dip^2/V)0.0132601
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0324121
Globularity descriptor (glob)0.814272
Predicted polarizability in cubic angstroms (QPpolrz)59.781
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.743
Predicted octanol/gas partition coefficient (QPlogPoct)33.671
Predicted water/gas partition coefficient (QPlogPw)20.886
Predicted octanol/water partition coefficient (QPlogPo/w)2.563
Predicted aqueous solubility (QPlogS)-4.335
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.414
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.263
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)52.839
Predicted brain/blood partition coefficient (QPlogBB)-1.351
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)22.798
Predicted skin permeability, log Kp (QPlogKp)-5.963
PM3 calculated ionization potential (IP(ev))9.082
PM3 calculated electron affinity (EA(eV))-0.959
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)0.306
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)59.831
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)124.826
Number of nitrogen and oxygen atoms (#NandO)8
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
P05230FGF1Acidic fibroblast growth factorT18639SEA
P60568IL2Interleukin-2T61698SEA
P14679TYRTyrosinaseT97035SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR

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