ChemSpider 2D Image | Poncirin | C28H34O14

Poncirin

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID390894

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2S)-5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
(2S)-5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl-2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
(2S)-5-Hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl-2-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-on
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-2-(4-méthoxyphényl)-2,3-dihydro-4H-chromén-4-one
(S)-5,7-Dihydroxy-4'-methoxyflavanone-7-[2-O-(α-L-rhamnopyranosyl)-β-D-glucopyranoside]
(S)-7-((2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one
(S)-7-((2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one
14941-08-3 [RN]
More...

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

74301 [DBID]
81467_FLUKA [DBID]
C09830 [DBID]
  • Miscellaneous

    • Chemical Class:

      A flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (<stereo>alpha</stereo>-<stereo>L</stereo>-rhamnopyranosyl-(1<arrow>right</arrow>2)-<stereo>beta</stereo> -<stereo>D</stereo>-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of <ital>Poncirus trifoliata</ital> and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E<smallsub>2</smallsub> and interleukin-6 (IL-6) production. ChEBI CHEBI:66773
      A flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isola ted from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. ChEBI CHEBI:66773
      A flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1right2)-beta; -D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide; (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66773

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 900.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 296.5±27.8 °C
Index of Refraction: 1.678
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 78.55
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 28.79
Polar Surface Area: 214 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 89.8±5.0 dyne/cm
Molar Volume: 372.6±5.0 cm3

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