alpha-Sorinin



Compound IDCDAMM00423
Common namealpha-Sorinin
IUPAC name9-hydroxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
Molecular formulaC24H28O14

Experimental data

Retention time27.826
Adduct[M+H]+
Actual mz541.156
Theoretical mz541.155
Error1.32
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.49

Identifiers and class information

Inchi keyYRZKMFIXCGHDMH-PQNBYTGHSA-N
SmilesCOC1=CC2=CC3=C(C(=C2C=C1)O)C(=O)OC3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)7
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)13
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)540.477
Computed dipole moment(dipole)11.688
Total solvent accessible surface area (SASA)826.55
Hydrophobic component of SASA (FOSA)315.594
Hydrophilic component of SASA (FISA)351.996
Pie component of the SASA (PISA)158.961
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1487.18
Number of hydrogen bond donors (donorHB)6
Number of hydrogen bond acceptors (accptHB)20.5
Free energy of solvation of dipole (dip^2/V)0.0918647
Index of cohesive interaction in solids (ACxDN^.5/SA)0.060752
Globularity descriptor (glob)0.76232
Predicted polarizability in cubic angstroms (QPpolrz)46.534
Predicted hexadecane/gas partition coefficient (QPlogPC16)17.253
Predicted octanol/gas partition coefficient (QPlogPoct)37.005
Predicted water/gas partition coefficient (QPlogPw)31.296
Predicted octanol/water partition coefficient (QPlogPo/w)-2.341
Predicted aqueous solubility (QPlogS)-2.693
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.872
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.136
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)4.549
Predicted brain/blood partition coefficient (QPlogBB)-4.258
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1.455
Predicted skin permeability, log Kp (QPlogKp)-6.199
PM3 calculated ionization potential (IP(ev))8.524
PM3 calculated electron affinity (EA(eV))0.918
Number of likely metabolic reactions (#metab)8
Prediction of binding to human serum albumin (QPlogKhsa)-1.574
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)231.437
Number of nitrogen and oxygen atoms (#NandO)14
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P60568IL2Interleukin-2T61698SEA
Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SEA
P14679TYRTyrosinaseT97035SEA
Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
P05231IL6Interleukin-6T32578SEA
P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
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
T32578DI0028Anemia[ICD-11: 3A00-3A9Z]P05231IL6
T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

Copyright © 2025