precursor

Showing entry for Isoeugenol

Identification

PhytoHub ID
PHUB000621
Name
Isoeugenol
Systematic Name
Not Available
Synonyms
  • 4-Propenylguaiacol
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
InChI Key
BJIOGJUNALELMI-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
SMILES
COC1=CC(\C=C\C)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.36e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
2.79
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
29.46
Refractivity
49.8619
Polarizability
18.297881501529915
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.8937792336789006
pKa (strongest acidic)
10.013922795139589
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["isoeugenol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP001244MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001245MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009331MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009445MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009741MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - n/a 11V, positivesplash10-0019-0900000000-95d2bb40c1282fcc841b2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 11V, positivesplash10-0a4i-0900000000-66bdcdfc1f3c9d7059ef2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 11V, positivesplash10-0a4i-2900000000-1eef4e3fa8cc372a7bd02020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000i-0900000000-568dabede3d6d65eef272020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000i-0900000000-704d8c207b799f62a1652020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0079-1900000000-dc5eb5b27b41f37fff512020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00du-6900000000-724fc19b181ae95ed7f02020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0006-9400000000-e33fcab9c4877cbfaaa82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-00kf-9100000000-7581434dd013744b10fe2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-014l-9000000000-a332174b204c08062e142020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-014i-9000000000-eca4e980b9dcfbfa0d882020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-51b1ddd89b75760804fb2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-59e54fb66a534d3ff6dc2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-92bea35f22ee86583e9f2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-976746f8642ed9cede8f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-aeeef8533840707861152016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9400000000-28c3454817ba3f9187002016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ba4c51d900ead0baa7412016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-b71be30e0aefb9374dd32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0535-4900000000-dc2d63615991af22ecd92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0900000000-6f75a3780b4d03c3f78f2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m3-2900000000-f418214add56c19743ea2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9000000000-95268ee51bd407edd9b82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-8db47caa9667c101bd0f2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ds-0900000000-c240e3167c4ef90295d02021-09-25View 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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