precursor

Showing entry for Secoisolariciresinol-sesquilignan

Identification

PhytoHub ID
PHUB001731
Name
Secoisolariciresinol-sesquilignan
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
558.624
Monoisotopic Mass
558.246497424
Chemical Formula
C30H38O10
IUPAC Name
2-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
InChI Key
XPALWKWOFOYYIV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3
SMILES
COC1=CC(CC(CO)C(CO)CC2=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)
7.62e-03 g/l
LogS (ALOGPS)
-4.86
LogP (ALOGPS)
2.65
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
15
Polar Surface Area
158.29999999999998
Refractivity
148.75099999999998
Polarizability
59.618916319120814
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.603209193350369
pKa (strongest acidic)
9.750029058840676
Number of Rings
3
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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