Mono-hydroxylated pterostilbene
Showing entry for Mono-hydroxylated pterostilbene
Identification
- PhytoHub ID
- PHUB001519
- Name
- Mono-hydroxylated pterostilbene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 272.3
- Monoisotopic Mass
- 272.104858995
- Chemical Formula
- C16H16O4
- IUPAC Name
- 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol
- InChI Key
- UQRBFXIUUDJHSN-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
- SMILES
COC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(OC)=C1
- Structure
Structure for Mono-hydroxylated pterostilbene
Calculated Properties
- Solubility (ALOGPS)
- 2.15e-02 g/l
- LogS (ALOGPS)
- -4.10
- LogP (ALOGPS)
- 3.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 58.92
- Refractivity
- 78.40100000000001
- Polarizability
- 29.56894033741368
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.537862505178467
- pKa (strongest acidic)
- 8.762700155139864
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Pterostilbene | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Catechols", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Catechol", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Stilbene", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.0284058,7.838514998);(123.0440559,3.891598852);(137.0597059,2.185445398);(151.075356,3.878068538);(241.0859207,3.734273743);(273.1121354,59.86956391) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (93.0334912,2.22646252);(107.0491413,0.9458234846);(109.0284058,2.292022884);(111.0440559,1.10902726);(121.0284058,16.2642179);(123.0440559,5.95187482);(133.0284058,1.271529834);(135.0440559,3.36623981);(137.0597059,2.932581551);(151.075356,6.535250341);(161.0597059,1.6701504);(163.075356,4.251635183);(187.075356,0.9282510012);(189.0910061,1.105028352);(213.0910061,1.026479689);(215.0702706,1.242182567);(241.0859207,3.238802532);(243.1015708,3.55523008);(245.1172208,3.204966013);(257.0808353,1.289873334);(273.1121354,16.49605988) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,3.710906867);(51.02292652,2.798190807);(65.03857658,5.046340736);(75.02292652,1.167221279);(79.01784114,1.852577351);(81.0334912,1.696800029);(93.0334912,3.799873313);(95.04914126,3.446803014);(99.02292652,1.047976486);(105.0334912,2.800857577);(107.0491413,3.023063759);(109.0284058,1.80806644);(121.0284058,8.403801556);(121.0647913,1.705196287);(123.0440559,2.715187883);(131.0127558,0.9998186096);(131.0491413,1.332741452);(133.0647913,1.267774618);(137.0597059,2.513326366);(151.075356,2.748345378);(159.0440559,2.321990436);(161.0597059,1.355693969);(185.0597059,1.85809734);(199.075356,1.020885386);(201.0910061,1.287823788);(203.1066561,0.993083026);(215.0702706,1.336389479);(227.0702706,1.637541046);(229.0859207,1.028155911);(241.0859207,1.053641345);(255.1015708,1.730858673) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (239.0713678,1.179007922);(241.0870179,1.271505374);(243.1026679,0.9879429376);(253.0870179,0.3862055988);(255.0662824,1.029702187);(271.0975825,91.53340615) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (213.0557177,6.995959133);(215.0713678,4.055948164);(217.0870179,3.730716581);(227.0713678,2.999181411);(239.0713678,2.314042928);(241.0870179,2.389886132);(243.1026679,3.876972765);(255.0662824,8.222267189);(271.0975825,46.88282737) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0189383,5.512742561);(109.029503,1.988827611);(121.029503,1.889112848);(137.0608031,1.505021544);(159.045153,1.275632615);(171.045153,4.879918594);(173.0608031,4.283269105);(183.045153,2.05411325);(185.0608031,2.384764033);(195.045153,1.669618437);(197.0608031,6.39201427);(199.0400677,1.346139763);(199.0764532,4.695258073);(201.0557177,2.06863947);(211.0400677,1.758922323);(213.0557177,1.677535316);(215.0713678,1.932679764);(215.1077533,1.356365346);(225.0557177,5.969907468);(227.0713678,13.22781892);(229.0870179,1.224742029);(239.0349823,1.715980956);(241.0870179,3.134771299);(243.1026679,1.484067016);(255.0662824,5.018840555) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Pterostilbene | Blueberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Coffee | Coffee and coffee products | Publications | Show | |
| Pterostilbene | Deerberry | Fruit, Berries | Publications | Show | |
| Pterostilbene | Grape juice | Beverages, Non-alcoholic | Publications | Show | |
| Pterostilbene | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Green tea | Teas and herbal teas | Publications | Show | |
| Pterostilbene | Red champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | Red wine | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White champagne | Beverages, Alcoholic | Publications | Show | |
| Pterostilbene | White wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pterostilbene | Mono-hydroxylated pterostilbene | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C16H16O4 | 272.104858995 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|