precursor

Showing entry for Carvacrol

Identification

PhytoHub ID
PHUB000031
Name
Carvacrol
Systematic Name
Not Available
Synonyms
  • 2-p-cymenol
  • Isothymol
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
2-methyl-5-(propan-2-yl)phenol
InChI Key
RECUKUPTGUEGMW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
SMILES
CC(C)C1=CC(O)=C(C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.70e-01 g/l
LogS (ALOGPS)
-2.50
LogP (ALOGPS)
3.20
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
47.2709
Polarizability
17.863887111946262
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.466114337746285
pKa (strongest acidic)
10.422968132468661
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
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organooxygen compounds", "Ortho cresols", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "botanical anti-fungal agent", "p-menthane monoterpenoid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=SHIMADZU LKB-9000BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC=C(C(C)C)C=C1O[Si](C)(C)C)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQTOFadduct_type [M+H]+ original_collision_energy 3 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive3VView Spectrum
LC-MS/MSn/aadduct_type [M+H]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan LTQpositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carvacrol 2,3-Dihydroxy-p-cymeneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Carvacrol 2-(-3-Hydroxy-4-methylphenyl)propan-2-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Carvacrol 2-(-3-Hydroxy-4-methylphenyl)propan-1-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Carvacrol 2-Hydroxymethyl-5-(1-methylethyl)phenolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Carvacrol 2-(3-Hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
Carvacrol 2-Hydroxymethyl-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
Carvacrol 2-(4-Hydroxymethyl-3-hydroxyphenyl)propan-1-olNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H10O5210.052823422

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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