ChemSpider 2D Image | Rutin | C27H30O16

Rutin

  • Molecular FormulaC27H30O16
  • Average mass610.518 Da
  • Monoisotopic mass610.153381 Da
  • ChemSpider ID4444362
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Rutin [JAN] [Wiki]
153-18-4 [RN]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-on [German]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-one
2-(3,4-Dihydroxyphényl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-2-yl]oxy}-4H-chromén-4-one [French]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-mannopyranoside
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-6-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
215-672-2 [EINECS]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2213 [DBID]
C.I. 75730 [DBID]
USAF CF-5 [DBID]
AI3-19098 [DBID]
AIDS001409 [DBID]
AIDS-001409 [DBID]
BRN 0075455 [DBID]
C05625 [DBID]
CCRIS 7564 [DBID]
D00190 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      AKR TargetMol T0795
    • Chemical Class:

      A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. ChEBI CHEBI:28527, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28527
      Flavonoids Phenol-Explorer 296
      Flavonols Phenol-Explorer 296
    • Compound Source:

      Arabidopsis thaliana col PlantCyc RUTIN
      Catharanthus roseus PlantCyc RUTIN
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary and The Merck Index Online]
      Linum usitatissimum PlantCyc RUTIN
      rutin biosynthesis PlantCyc RUTIN
      rutin degradation (plants) PlantCyc RUTIN
      Senna multijuga (Fabaceae), Phyllanthus niruri (Phyllanthaceae), Chimarrhis turbinata (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary and The Merck Index Online]
    • Bio Activity:

      AKR TargetMol T0795
      Enzyme TargetMol T0795
      quercetin-3-glucoside + UDP-beta-L-rhamnose -> rutin + UDP PlantCyc RUTIN
      rutin + rutin + H2O + H2O -> quercetin + quercetin + rutinose + H+ + H+ PlantCyc RUTIN
      rutin + rutin + H2O + H2O -> quercetin-3-glucoside + beta-L-rhamnopyranose + H+ PlantCyc RUTIN
      Rutin, a naturally occurring flavonoid glycoside, has antioxidant, anti-inflammatory, anti-allergic, anti-angiogenic and antiviral properties. MedChem Express HY-N0148

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 983.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.1±3.0 kJ/mol
Flash Point: 325.4±27.8 °C
Index of Refraction: 1.765
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.97
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 125.2±5.0 dyne/cm
Molar Volume: 334.2±5.0 cm3

Click to predict properties on the Chemicalize site






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