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
Similar Structures

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

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

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0109000000-aa9cf04b9d7b0f3be84b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0069000000-8c05bbedd25470eb20462019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-7901000000-52ce2981c1e2e0a0db422019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-72f6295e451630f6d4f12019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-0019000000-9e8b6a8a8c7ab0be329d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1629000000-36a857bd8b811ecdef492019-02-23View Spectrum

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

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