precursor

Showing entry for Isolariciresinol

Identification

PhytoHub ID
PHUB001727
Name
Isolariciresinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
360.406
Monoisotopic Mass
360.157288493
Chemical Formula
C20H24O6
IUPAC Name
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
InChI Key
OGFXBIXJCWAUCH-KPHUOKFYSA-N
InChI Identifier
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
SMILES
COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.74e-02 g/l
LogS (ALOGPS)
-4.12
LogP (ALOGPS)
1.79
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
99.38000000000001
Refractivity
97.87260000000002
Polarizability
38.53587437225258
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.603686461041046
pKa (strongest acidic)
9.83820407739868
Number of Rings
3
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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