Tricalysioside F



Compound IDCDAMM01606
Common nameTricalysioside F
IUPAC name[17-(hydroxymethyl)-12-methyl-7-oxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-18-yl] acetate
Molecular formulaC28H40O11

Experimental data

Retention time12.59
Adduct[M+H]+
Actual mz553.258
Theoretical mz553.264
Error11.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.3074

Identifiers and class information

Inchi keyBPBHKHLPQTYQOU-XYOJMMBRNA-N
SmilesO=C1OC2C(=C1)C3CCC45CC(CCC4C3(C)CC2)C(OC6OC(CO)C(O)C(O)C6O)(CO)C5OC(=O)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)2
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)552.617
Computed dipole moment(dipole)7.644
Total solvent accessible surface area (SASA)715.62
Hydrophobic component of SASA (FOSA)438.179
Hydrophilic component of SASA (FISA)245.086
Pie component of the SASA (PISA)32.355
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1482.8
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)15.95
Free energy of solvation of dipole (dip^2/V)0.0394015
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0498383
Globularity descriptor (glob)0.878761
Predicted polarizability in cubic angstroms (QPpolrz)47.076
Predicted hexadecane/gas partition coefficient (QPlogPC16)14.899
Predicted octanol/gas partition coefficient (QPlogPoct)32.471
Predicted water/gas partition coefficient (QPlogPw)24.156
Predicted octanol/water partition coefficient (QPlogPo/w)0.254
Predicted aqueous solubility (QPlogS)-2.773
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.167
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.648
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)46.962
Predicted brain/blood partition coefficient (QPlogBB)-2.155
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)18.141
Predicted skin permeability, log Kp (QPlogKp)-4.962
PM3 calculated ionization potential (IP(ev))10.374
PM3 calculated electron affinity (EA(eV))0.334
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-0.531
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)32.438
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)182.462
Number of nitrogen and oxygen atoms (#NandO)11
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
P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1

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