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 Online Resources

Record IDSourceDescriptionView
JP009172MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009453MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0002-0900000000-bfec50cc06010c66f2f62020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0002-0900000000-90d955c9cfaf352cdf922020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-006t-0900000000-d77f74b9e25056082f472020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00dj-0900000000-f7e82599c9afb925f6fe2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-0900000000-8635dd0b15dd10a4bc832020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-0900000000-cec0a9a52424ef59c68c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-0900000000-4b056688218e5df1d9d92020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-00di-0900000000-5fb552b62bd5b51a2c142020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-00di-2900000000-2025d1a8c37d1430def42020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-00dl-5900000000-833a39db24ba102e3d842020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0096-9600000000-2be4c6fe22307d19d4902020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-002f-9200000000-f04f3112b1d4617f5fce2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-00ou-9100000000-aceb3fe1562024ff36b92020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-00di-0900000000-c70a1009bba6e4f3a2c82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0006-9000000000-de4ad288da2744eda9892020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-004i-9000000000-791c4364189bf936d4c32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-1900000000-91e07b08a0a8b9313cbd2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00di-3900000000-82171be86f6a553d59fa2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-00dl-7900000000-e648f7744375626c9f7d2020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-436711faeb648ff2a2d52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2900000000-7d9dfbe23492f9be6a292016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9600000000-582716ef7e52a802bbc12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e66c5cd440af8e6d0c882016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-709cb24546c67c386dde2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-ecda3d7970e587876f662016-08-03View 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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