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
anethole
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

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

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

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

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

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