(S)-Spirobrassinin



Compound IDCDAMM00091
Common name(S)-Spirobrassinin
IUPAC name2\'-methylsulfanylspiro[1H-indole-3,5\'-4H-1,3-thiazole]-2-one
Molecular formulaC11H10N2OS2

Experimental data

Retention time5.82
Adduct[M+H]+
Actual mz251.03
Theoretical mz251.031
Error2.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.4889

Identifiers and class information

Inchi keyFUHQSEOSBHASCH-UHFFFAOYNA-N
SmilesCSC1=NCC2(S1)C3=CC=CC=C3NC2=O
SuperclassOrganoheterocyclic compounds
ClassIndoles and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)250.333
Computed dipole moment(dipole)6.637
Total solvent accessible surface area (SASA)453.7
Hydrophobic component of SASA (FOSA)122.378
Hydrophilic component of SASA (FISA)98.191
Pie component of the SASA (PISA)161.794
Weakly polar component of the SASA (WPSA)71.336
Total solvent accesible volume (volume)754.88
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0583591
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0088164
Globularity descriptor (glob)0.883721
Predicted polarizability in cubic angstroms (QPpolrz)24.959
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.816
Predicted octanol/gas partition coefficient (QPlogPoct)12.587
Predicted water/gas partition coefficient (QPlogPw)7.788
Predicted octanol/water partition coefficient (QPlogPo/w)2.125
Predicted aqueous solubility (QPlogS)-3.339
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.369
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.185
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1160.78
Predicted brain/blood partition coefficient (QPlogBB)-0.16
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1429.28
Predicted skin permeability, log Kp (QPlogKp)-2.663
PM3 calculated ionization potential (IP(ev))9.187
PM3 calculated electron affinity (EA(eV))0.972
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.105
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.241
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)55.016
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P34969HTR7Serotonin 7 (5-HT7) receptorT79062SEA
Q9UNA0ADAMTS5ADAMTS5T98896SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
T98896DI0320Osteoarthritis[ICD-11: FA00-FA05]Q9UNA0ADAMTS5

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