precursor

Showing entry for Isoestragole

Identification

PhytoHub ID
PHUB000050
Name
Isoestragole
Systematic Name
Not Available
Synonyms
  • Anethole
CAS Number
Not Available
Average Mass
148.205
Monoisotopic Mass
148.088815006
Chemical Formula
C10H12O
IUPAC Name
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
InChI Key
RUVINXPYWBROJD-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES
COC1=CC=C(\C=C\C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.77e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
3.40
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
9.23
Refractivity
47.881
Polarizability
17.458738307727003
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.822404266999745
pKa (strongest acidic)
Not Available
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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol ethers
Super-class
Benzenoids
Sub-class
Anisoles
Direct Parent Name
Anisoles
Alternative Parent Names
["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["Monolignols", "anethole"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 5 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 7 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 8 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 10 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 11 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 13 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 14 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive4VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 17 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive5VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 22 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive6VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 26 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive7VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 32 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive9VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 38 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive11VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H]+ original_collision_energy 47 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive13VView Spectrum
LC-MS/MSn/aadduct_type [M+H]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSn/aadduct_type [121.0]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSn/aadduct_type [93.0]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive10VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H4]+ original_collision_energy 12 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive3VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H4]+ original_collision_energy 14 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive4VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-C2H4]+ original_collision_energy 18 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive5VView 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

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

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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