precursor

Showing entry for Chavicol

Identification

PhytoHub ID
PHUB001890
Name
Chavicol
Systematic Name
Not Available
Synonyms
  • 4-(2-Propenyl)phenol
  • 4-Allylphenol
  • p-Hydroxyallylbenzene
CAS Number
501-92-8
Average Mass
134.178
Monoisotopic Mass
134.073164942
Chemical Formula
C9H10O
IUPAC Name
4-(prop-2-en-1-yl)phenol
InChI Key
RGIBXDHONMXTLI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
SMILES
OC1=CC=C(CC=C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.46e+00 g/l
LogS (ALOGPS)
-1.74
LogP (ALOGPS)
2.46
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
42.3262
Polarizability
14.948237451915567
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.958425173561263
pKa (strongest acidic)
9.50147367907245
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
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
Phenols
Super-class
Benzenoids
Sub-class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent Name
1-hydroxy-2-unsubstituted benzenoids
Alternative Parent Names
["Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations
["Monolignols", "a phenol", "phenols", "phenylpropanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-a1d20c3e3cabaf3d70462015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-e73bf4d314fb930069972015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9400000000-40119cbfc7560de6be632015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-617b61173e6f36fe521e2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-8e1744ff0d8d0e4138862015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsl-6900000000-c8e8472546321e19a5b52015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-01e30c58a3acf046cc602021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-9600000000-b0af3d932f868d71af422021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-0c47676acacbc005f6022021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-b646282963ddd573b4f42021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-a985243dae14c1d86bf82021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9000000000-9768124ac2659e800cc12021-09-24View 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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