precursor

Showing entry for Phenethyl caffeate

Identification

PhytoHub ID
PHUB000629
Name
Phenethyl caffeate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.311
Monoisotopic Mass
284.104858995
Chemical Formula
C17H16O4
IUPAC Name
2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
SWUARLUWKZWEBQ-VQHVLOKHSA-N
InChI Identifier
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OCCC1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.29e-02 g/l
LogS (ALOGPS)
-3.66
LogP (ALOGPS)
3.65
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
66.76
Refractivity
81.15839999999999
Polarizability
30.751436774288088
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.283759959158109
pKa (strongest acidic)
9.208642931081249
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Coumaric acids and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations
["alkyl caffeate ester"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Online Resources

No spectra information available

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

Back