precursor

Showing entry for 7-Hydroxysecoisolariciresinol

Identification

PhytoHub ID
PHUB001697
Name
7-Hydroxysecoisolariciresinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
378.421
Monoisotopic Mass
378.167853177
Chemical Formula
C20H26O7
IUPAC Name
(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
InChI Key
VPDBTIFHPUYJJJ-HGUAOMBGSA-N
InChI Identifier
InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1
SMILES
COC1=CC(C[C@@H](CO)[C@H](CO)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.87e-02 g/l
LogS (ALOGPS)
-3.68
LogP (ALOGPS)
1.29
Hydrogen Acceptors
7
Hydrogen Donors
5
Rotatable Bond Count
9
Polar Surface Area
119.61000000000001
Refractivity
100.7037
Polarizability
39.69721822431688
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6052383630667055
pKa (strongest acidic)
9.751463380539823
Number of Rings
2
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

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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