precursor

Showing entry for Sesamin

Identification

PhytoHub ID
PHUB001732
Name
Sesamin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
354.358
Monoisotopic Mass
354.1103383
Chemical Formula
C20H18O6
IUPAC Name
5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
InChI Key
PEYUIKBAABKQKQ-AFHBHXEDSA-N
InChI Identifier
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
SMILES
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.24e-02 g/l
LogS (ALOGPS)
-4.20
LogP (ALOGPS)
2.25
Hydrogen Acceptors
6
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
55.38000000000001
Refractivity
89.7458
Polarizability
36.57010665178175
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.7750497381707224
pKa (strongest acidic)
Not Available
Number of Rings
6
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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Sesamin SesaminNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H18O6354.1103383 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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