precursor

Showing entry for Episesaminol

Identification

PhytoHub ID
PHUB001725
Name
Episesaminol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.357
Monoisotopic Mass
370.10525292
Chemical Formula
C20H18O7
IUPAC Name
6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol
InChI Key
KQRXQIPRDKVZPW-ICCDWZQGSA-N
InChI Identifier
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1
SMILES
[H][C@]12CO[C@@H](C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.53e-01 g/l
LogS (ALOGPS)
-3.02
LogP (ALOGPS)
1.98
Hydrogen Acceptors
7
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
75.61000000000001
Refractivity
91.72670000000001
Polarizability
36.77095712992943
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.7751975564756726
pKa (strongest acidic)
9.352988645058153
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Furanoid lignans
Super-class
Lignans, neolignans and related compounds
Sub-class
Not Available
Direct Parent Name
Furanoid lignans
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzodioxoles", "Dialkyl ethers", "Furofuran lignans", "Furofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Dialkyl ether", "Ether", "Furanoid lignan", "Furofuran", "Furofuran lignan skeleton", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-fa17e98bbf31199838d42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0179000000-ffdc34116006e83bb9fb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-5910000000-87944d2b29df9aec93ef2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-08f4f7637a1bd7ca8d2e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0229000000-9808a9b2df8dc154f5bc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-3903000000-9c4c047e4b3ec74578ea2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0029000000-61027daeb6753fa66c372021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0119000000-c3a798551c9eb95f53d52021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0459000000-6ce2d61b13b0c4067b122021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-9e0ce1bd7a0d0b2c428c2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-59dd7cf597b736d2afc72021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0019000000-ef107a95a64d8fe744cf2021-10-21View Spectrum

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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