precursor

Showing entry for Lariciresinol-sesquilignan

Identification

PhytoHub ID
PHUB001728
Name
Lariciresinol-sesquilignan
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
556.608
Monoisotopic Mass
556.230847359
Chemical Formula
C30H36O10
IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol
InChI Key
MWGNJVCCJCKLGJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3
SMILES
COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.32e-02 g/l
LogS (ALOGPS)
-4.63
LogP (ALOGPS)
2.46
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
12
Polar Surface Area
147.3
Refractivity
146.6576
Polarizability
58.83640467071422
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6393326877072285
pKa (strongest acidic)
9.749884254914544
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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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