ChemSpider 2D Image | beta-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside | C28H34O14

β-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[β-D-apiofuranosyl-(1->2)]-β-D-glucopyranoside

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID26391952
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

2-(4-Hydroxyphenyl)ethyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranoside [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxyméthyl)tétrahydro-2-furanyl]-4-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-β-D-glucopyranoside de 2-(4-hydroxyphényl)éthyle [French] [ACD/IUPAC Name]
β-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[β-D-apiofuranosyl-(1->2)]-β-D-glucopyranoside
β-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl 4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]- [ACD/Index Name]
2-(4-hydroxyphenyl)ethyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-β-D-glucopyranoside
  • Miscellaneous
    • Chemical Class:

      A phenylethanoid that is the 4-<element>O</element>-<stereo>E</stereo>-caffeoyl-<element>O</element>-[<stereo>beta</stereo>-<stereo>D</stereo>-apiofuranosyl-(1<arrow>right</arrow>2)]-<stereo>beta</st ereo>-<stereo>D</stereo>-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from <ital>Lepisorus contortus</ital>, it exhibits inhibitory activities against aromatase and NF-<greek>kapp a</greek>B. ChEBI CHEBI:68340
      A phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1right2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from Lepisorus contortus, it exhibits inhibitory activities against aromatase and NF-kappaB. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68340

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

Density: 1.6±0.1 g/cm3
Boiling Point: 898.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.8±3.0 kJ/mol
Flash Point: 294.8±27.8 °C
Index of Refraction: 1.685
Molar Refractivity: 142.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.46
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.28
Polar Surface Area: 225 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 94.3±5.0 dyne/cm
Molar Volume: 374.4±5.0 cm3

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