precursor

Showing entry for Oleocanthal

Identification

PhytoHub ID
PHUB001376
Name
Oleocanthal
Systematic Name
Not Available
Synonyms
  • (−)-oleocanthal
  • 2-(4-Hydroxyphenyl)ethyl 4-formyl-3-formylmethyl-4-hexenoate
  • 4-Formyl-3-(formylmethyl)-4-hexenoic acid; (4-Hydroxyphenyl)ethyl ester
CAS Number
289030-99-5
Average Mass
304.342
Monoisotopic Mass
304.131073744
Chemical Formula
C17H20O5
IUPAC Name
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
InChI Key
VPOVFCBNUOUZGG-VAKDEWRISA-N
InChI Identifier
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1
SMILES
CC=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
80.67
Refractivity
83.27119999999998
Polarizability
31.70367457066689
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.4058193553500145
pKa (strongest acidic)
9.503740968057729
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Food Sources

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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