Isoestragole
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
Structure for Isoestragole
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
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
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 ID | Source | Description | View |
|---|---|---|---|
| JP009172 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP009453 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available