Medioresinol
precursor
Showing entry for Medioresinol
Identification
- PhytoHub ID
- PHUB001729
- Name
- Medioresinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 388.416
- Monoisotopic Mass
- 388.152203113
- Chemical Formula
- C21H24O7
- IUPAC Name
- 4-[(3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
- InChI Key
- VJOBNGRIBLNUKN-ITZZLVQVSA-N
- InChI Identifier
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1
- SMILES
[H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.95e-02 g/l
- LogS (ALOGPS)
- -3.99
- LogP (ALOGPS)
- 2.26
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 86.61000000000001
- Refractivity
- 101.56339999999999
- Polarizability
- 40.469644964840406
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7713642401065877
- pKa (strongest acidic)
- 9.207220513876575
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furanoid lignans
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Furanoid lignans
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Dialkyl ethers", "Dimethoxybenzenes", "Furofuran lignans", "Furofurans", "Hydrocarbon derivatives", "Methoxyphenols", "Oxacyclic compounds", "Oxolanes", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Dialkyl ether", "Dimethoxybenzene", "Ether", "Furanoid lignan", "Furofuran", "Furofuran lignan skeleton", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available