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ChemSpider 2D Image | trans-resveratrol | C14H12O3

trans-resveratrol

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID392875
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

trans-resveratrol
(E)-5-(4-hydroxystyryl)benzene-1,3-diol
(E)-5-(p-Hydroxystyryl)resorcinol
(E)-5-[2-(4-hydroxyphenyl)ethenyl]-1,3-benzendiol
1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethenyl)-, (E)-
1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]- [ACD/Index Name]
3,4',5-trihydroxy-stilbene
3,4',5-Trihydroxy-trans-stilbene
3,5,4'-Trihydroxy-trans-stilbene
5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol
More...

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

CA 1201 [DBID]
CHEBI:45713 [DBID]
34092_RIEDEL [DBID]
AIDS025474 [DBID]
AIDS-025474 [DBID]
Bio2_000397 [DBID]
Bio2_000877 [DBID]
C03582 [DBID]
CCRIS 4693 [DBID]
CHEBI:27881 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-13213]
      White to off-white powder Chemodex R0057
    • Safety:

      20/21/36/37/39 Novochemy [NC-13213]
      36 LKT Labs [R1776]
      36/37/38 Novochemy [NC-13213]
      GHS07; GHS09 Novochemy [NC-13213]
      H319 LKT Labs [R1776]
      H332; H403 Novochemy [NC-13213]
      Harmful/Irritant/Corrosive/Keep Cold/Store under Argon SynQuest 2901-1-X0, 57104
      IRRITANT Matrix Scientific 074563
      None LKT Labs [R1776]
      P261; P262 Biosynth Q-201667
      P301+P310; P337+P313 Novochemy [NC-13213]
      R22 Novochemy [NC-13213]
      Warning Novochemy [NC-13213]
      Xi LKT Labs [R1776]
    • Target Organs:

      HDAC activator;DNA Synthesis inhibitor;COX inhibitor;Autophagy activator TargetMol T1558
    • Chemical Class:

      A resveratrol in which the double bond has <stereo>E</stereo> configuration. ChEBI CHEBI:45713
      A resveratrol in which the double bond has E configuration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45713
      A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27881
      stilbene Microsource [01502223]
      Stilbenes Phenol-Explorer 580, 592
    • Drug Status:

      experimental Microsource [01502223]
    • Compound Source:

      Polygonum spp, Vitis vinifera Microsource [01502223]
      Veratrum grandiflorum, Pinus sibirica, Vitis vinifera, Arachis hypogaea Microsource [01502223]
    • Bio Activity:

      A phytoestrogen with antitumor, antioxidant, antiplatelet, anti-inflammatory and antifungal effects. Inhibits cytochrome P450 1A1 (IC50 = 23 ?M) and displays mixed agonist/antagonist actions at ER? an d ER? estrogen receptors. Converted into the anticancer agent piceatannol (Cat. No. 1554) by cytochrome P450 1B1. Tocris Bioscience 1418
      A phytoestrogen with antitumor, antioxidant, antiplatelet, anti-inflammatory and antifungal effects. Inhibits cytochrome P450 1A1 (IC50 = 23 ?M) and displays mixed agonist/antagonist actions at ER? and ER? estrogen receptors. Converted into the anticancer agent piceatannol (Cat. No. 1554) by cytochrome P450 1B1. Tocris Bioscience 1418
      A phytoestrogen with antitumor, antioxidant, antiplatelet, anti-inflammatory and antifungal effects. Inhibits cytochrome P450 1A1 (IC50 = 23 muM) and displays mixed agonist/antagonist actions at ERalpha and ERbeta estrogen receptors. Converted into the anticancer agent piceatannol (Cat. No. 1554) by cytochrome P450 1B1. Activates autophagy. Tocris Bioscience 1418
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB4055]
      Chromatin/Epigenetic; Ubiquitination TargetMol T1558
      COX MedChem Express HY-16561
      Cyclooxygenase Tocris Bioscience 1418
      Cyclooxygenase inhibitor Tocris Bioscience 1418
      Enzymes Tocris Bioscience 1418
      Enzymes/Oxygenase/COX Hello Bio [HB4055]
      Immunology/Inflammation MedChem Express HY-16561
      Immunology/Inflammation; MedChem Express HY-16561
      Oxygenases/Oxidases Tocris Bioscience 1418
      Potent phenolic antioxidant found in grapes and red wine. COX-1 inhibitor, potent SIRT1 activator and Hh signaling modulator. Has many biological actions such as cardioprotective, anti-inflammatory, antiplatelet aggregation, anticancer, anti-proliferative and neuroprotecitve activities. Additionally induces apoptosis and autophagy. Hello Bio [HB4055]
      Potent phenolic antioxidant with many biological actions. COX-1 inhibitor. Hello Bio [HB4055]
      Resveratrol(trans-Resveratrol) is a phenolic phytoalexin found in grape skin and other plants; trans-Resveratrol is also a selective inhibitor of cyclooxygenase-1 (COX-1). MedChem Express http://www.medchemexpress.com/Temoporfin.html, HY-16561
      Sirt1,2;DNA;Prostaglandin G/H synthase;Autophagy TargetMol T1558

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

Density: 1.4±0.1 g/cm3
Boiling Point: 449.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 222.3±14.7 °C
Index of Refraction: 1.763
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.02
ACD/KOC (pH 5.5): 829.94
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.57
ACD/KOC (pH 7.4): 815.70
Polar Surface Area: 61 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 167.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    MP  (exp database):  254 deg C
    Subcooled liquid VP: 3.88E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  275
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   9.09E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9863
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2632
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  5.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.8200 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.4200 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.986 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.125 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.848E+004
      Log Koc:  4.947 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.674 (BCF = 47.25)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.731E+012  hours   (4.055E+011 days)
    Half-Life from Model Lake : 1.062E+014  hours   (4.423E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.75e-008       0.686        1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.325           3.24e+003    0          
     Persistence Time: 776 hr




                    

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