5-methoxyresveratrol-3-O-sulphate
Showing entry for 5-methoxyresveratrol-3-O-sulphate
Identification
- PhytoHub ID
- PHUB001494
- Name
- 5-methoxyresveratrol-3-O-sulphate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 322.33
- Monoisotopic Mass
- 322.051109345
- Chemical Formula
- C15H14O6S
- IUPAC Name
- {3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenyl}oxidanesulfonic acid
- InChI Key
- SHICKYNMWBEYKG-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C15H14O6S/c1-20-14-8-12(9-15(10-14)21-22(17,18)19)3-2-11-4-6-13(16)7-5-11/h2-10,16H,1H3,(H,17,18,19)/b3-2+
- SMILES
COC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(O)C=C2)=C1
- Structure
Structure for 5-methoxyresveratrol-3-O-sulphate
Calculated Properties
- Solubility (ALOGPS)
- 4.81e-02 g/l
- LogS (ALOGPS)
- -3.83
- LogP (ALOGPS)
- 0.84
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 93.06
- Refractivity
- 81.92959999999998
- Polarizability
- 31.79416305691852
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.842754325418346
- pKa (strongest acidic)
- -2.0396860971153354
- 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
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | 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", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | 5-methoxyresveratrol-3-O-sulphate | P. chrysogenium - ATCC 9480 (in vitro) | Not Available | host metabolism | Not Available | Not Available | Not Available | C15H14O6S | 322.051109345 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available