Identification

PhytoHub ID
PHUB001308
Name
Estragole
Systematic Name
Not Available
Synonyms
  • 1-Allyl-4-methoxybenzene
  • 4-Allylanisole
  • Methylchavicol
CAS Number
140-67-0
Average Mass
148.205
Monoisotopic Mass
148.088815006
Chemical Formula
C10H12O
IUPAC Name
1-methoxy-4-(prop-2-en-1-yl)benzene
InChI Key
ZFMSMUAANRJZFM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES
COC1=CC=C(CC=C)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
7.50e-02 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
3.23
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
9.23
Refractivity
46.8085
Polarizability
17.05313052995786
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.824706527194951
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"]
External Descriptor Annotations
["Monolignols", "an aromatic compound", "olefinic compound"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
FennelHerbs and Spices PublicationsShow
Star aniseHerbs and Spices PublicationsShow
Sweet basilHerbs and Spices PublicationsShow
TarragonHerbs and SpicesShow

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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