precursor

Showing entry for Anhydro-secoisolariciresinol

Identification

PhytoHub ID
PHUB001719
Name
Anhydro-secoisolariciresinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.407
Monoisotopic Mass
344.162373873
Chemical Formula
C20H24O5
IUPAC Name
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol
InChI Key
ROGUIJKVZZROIQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
SMILES
COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.35e-02 g/l
LogS (ALOGPS)
-4.41
LogP (ALOGPS)
3.13
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
68.15
Refractivity
95.77690000000001
Polarizability
36.8660153076375
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.99839946144319
pKa (strongest acidic)
9.963158766241396
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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