Lunularine
Showing entry for Lunularine
Identification
- PhytoHub ID
- PHUB001500
- Name
- Lunularine
- Systematic Name
- Not Available
- Synonyms
- 3,4'-dihydroxybibenzyl
- CAS Number
- Not Available
- Average Mass
- 214.264
- Monoisotopic Mass
- 214.099379691
- Chemical Formula
- C14H14O2
- IUPAC Name
- 4-[2-(3-hydroxyphenyl)ethyl]phenol
- InChI Key
- ILEYXPCRQKRNIJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
- SMILES
OC1=CC=C(CCC2=CC=CC(O)=C2)C=C1
- Structure
Structure for Lunularine
Calculated Properties
- Solubility (ALOGPS)
- 9.67e-02 g/l
- LogS (ALOGPS)
- -3.35
- LogP (ALOGPS)
- 3.05
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 40.46
- Refractivity
- 64.358
- Polarizability
- 23.85303292424938
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.4426068395464995
- pKa (strongest acidic)
- 9.881328640467686
- 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", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["Bibenzyls", "Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "stilbenoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Stilbene"]
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-) | Lunularine | human in vitro (human) rat | faeces, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C14H14O2 | 214.099379691 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available