Thalfine



Compound IDCDAMM02166
Common nameThalfine
IUPAC name8,17,18,30-tetramethoxy-24-methyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8,13,16(21),17,19,27(38),28,30,33,36-tetradecaene
Molecular formulaC38H36N2O8

Experimental data

Retention time0.43
Adduct[M+Na]+
Actual mz671.237
Theoretical mz671.236
Error0.57
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6903

Identifiers and class information

Inchi keyOSOKLEWJPLGVBW-DKKPLQGMNA-N
SmilesN=1C=CC=2C(OC)=C3OCOC3=C4OC=5C(OC)=C(OC)C=C6C5CCN(C)C6CC7=CC=C(OC)C(OC8=CC=C(C=C8)CC1C42)=C7
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

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)12
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)648.711
Computed dipole moment(dipole)6.819
Total solvent accessible surface area (SASA)837.73
Hydrophobic component of SASA (FOSA)555.562
Hydrophilic component of SASA (FISA)21.599
Pie component of the SASA (PISA)260.568
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1735.77
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)8.5
Free energy of solvation of dipole (dip^2/V)0.0267917
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.833787
Predicted polarizability in cubic angstroms (QPpolrz)58.095
Predicted hexadecane/gas partition coefficient (QPlogPC16)15.996
Predicted octanol/gas partition coefficient (QPlogPoct)23.998
Predicted water/gas partition coefficient (QPlogPw)9.38
Predicted octanol/water partition coefficient (QPlogPo/w)6.108
Predicted aqueous solubility (QPlogS)-4.468
Conformation-independent predicted aqueous solubility (CIQPlogS)-9.697
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.19
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1541.6
Predicted brain/blood partition coefficient (QPlogBB)0.032
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)873.788
Predicted skin permeability, log Kp (QPlogKp)-1.91
PM3 calculated ionization potential (IP(ev))8.399
PM3 calculated electron affinity (EA(eV))0.992
Number of likely metabolic reactions (#metab)10
Prediction of binding to human serum albumin (QPlogKhsa)0.874
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)93.853
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)67.429
Number of nitrogen and oxygen atoms (#NandO)10
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
Q15822CHRNA2Neuronal acetylcholine receptor; alpha2/beta2T55815SEA
P54750PDE1APhosphodiesterase 1AT81637SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T55815DI0101Corneal disease[ICD-11: 9A76-9A78]Q15822CHRNA2
T55815DI0117Depression[ICD-11: 6A70-6A7Z]Q15822CHRNA2
T55815DI0166Glaucoma[ICD-11: 9C61]Q15822CHRNA2
T55815DI0301Nicotine use disorder[ICD-11: 6C4A]Q15822CHRNA2
T55815DI0411Tonus and reflex abnormality[ICD-11: MB47]Q15822CHRNA2

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