precursor

Showing entry for 8,5'-Benzofuran diferulic acid

Identification

PhytoHub ID
PHUB000573
Name
8,5'-Benzofuran diferulic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
386.356
Monoisotopic Mass
386.10016754
Chemical Formula
C20H18O8
IUPAC Name
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
InChI Key
JTHPLBUVRLOJBB-ZZXKWVIFSA-N
InChI Identifier
InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+
SMILES
COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.16e-02 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
2.99
Hydrogen Acceptors
8
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
122.52000000000002
Refractivity
98.10869999999997
Polarizability
38.68110797397144
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.441009014317584
pKa (strongest acidic)
3.071164274958778
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

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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