Mono-demethylated pterostilbene
Showing entry for Mono-demethylated pterostilbene
Identification
- PhytoHub ID
- PHUB001516
- Name
- Mono-demethylated pterostilbene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 242.274
- Monoisotopic Mass
- 242.094294311
- Chemical Formula
- C15H14O3
- IUPAC Name
- 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol
- InChI Key
- KUWZXOMQXYWKBS-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
- SMILES
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1
- Structure
Structure for Mono-demethylated pterostilbene
Calculated Properties
- Solubility (ALOGPS)
- 2.41e-02 g/l
- LogS (ALOGPS)
- -4.00
- LogP (ALOGPS)
- 3.08
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 49.69
- Refractivity
- 71.93780000000001
- Polarizability
- 26.569004865120604
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.838664480653452
- pKa (strongest acidic)
- 8.635714115937514
- 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", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["stilbenol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "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 | (105.0334912,7.861837409);(107.0491413,3.934659258);(137.0597059,3.934266131);(211.075356,3.737003994);(225.0910061,3.011710722);(243.1015708,60.73605392) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (105.0334912,17.86035343);(107.0491413,6.721253003);(117.0334912,1.707626791);(119.0491413,4.389941954);(123.0440559,2.691756984);(137.0597059,7.0065529);(143.0491413,1.256534154);(147.0440559,1.406761421);(149.0597059,4.029840007);(199.075356,2.651115263);(201.0910061,1.809262456);(211.075356,3.309095743);(213.0910061,2.150335031);(215.1066561,2.322252461);(225.0910061,2.479025172);(243.1015708,18.23352082) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.160003846);(49.00727645,1.094084802);(65.03857658,1.840920619);(75.02292652,3.131424333);(77.03857658,6.618627022);(79.01784114,1.808973944);(79.05422664,2.438301843);(81.0334912,2.457355591);(89.03857658,1.028496213);(91.05422664,1.032744422);(95.04914126,2.783002707);(101.0385766,1.002831985);(105.0334912,9.48996927);(107.0491413,4.640096928);(117.0334912,2.777054598);(119.0491413,2.032111755);(121.0647913,1.27316063);(123.0440559,2.476201848);(137.0597059,3.864578706);(141.0334912,1.789213488);(143.0491413,2.739031598);(147.0440559,0.9630194047);(169.0647913,1.031281792);(181.0647913,1.218741141);(183.0804414,2.954524241);(185.0597059,1.447882361);(187.075356,1.381704406);(199.075356,3.145338449);(201.0910061,1.918921622);(211.075356,1.59571429);(227.0702706,1.877182252) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (209.0608031,1.277122234);(211.0764532,1.187174874);(213.0921032,1.641395807);(223.0764532,0.7176773521);(225.0557177,1.033980649);(241.0870179,91.20479207) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (197.0608031,3.709367632);(199.0764532,3.619290748);(211.0764532,3.155722059);(213.0921032,6.945502793);(225.0557177,10.63074073);(241.0870179,52.84587593) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.93416879);(55.0189383,6.926808212);(93.03458836,2.725522593);(105.0345884,2.778530582);(141.0345884,1.616971843);(143.0502384,1.977793864);(157.0658885,6.637371044);(167.0502384,1.832268385);(169.0658885,1.886468919);(181.0658885,6.096930706);(183.045153,5.045714681);(183.0815386,4.370443567);(185.0608031,2.33934648);(193.0658885,1.252962744);(197.0608031,6.534455066);(199.0764532,2.091390145);(209.0608031,2.303547058);(211.0764532,3.543477743);(213.0921032,3.903976676);(225.0557177,13.92983558) |
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-demethylated pterostilbene | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C15H14O3 | 242.094294311 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|