precursor

Showing entry for Estragole

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
Similar Structures

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
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"]
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 Phytohub

Food Sources

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

Back