precursor

Showing entry for Paeonol

Identification

PhytoHub ID
PHUB000626
Name
Paeonol
Systematic Name
Not Available
Synonyms
  • 2'-Hydroxy-4'-methoxyacetophenone
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
InChI Key
UILPJVPSNHJFIK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
SMILES
COC1=CC=C(C(C)=O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.98e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
1.60
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
46.53
Refractivity
44.904900000000005
Polarizability
16.92514999962969
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.847337048730731
pKa (strongest acidic)
9.054082275513046
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Alkyl-phenylketones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetophenones", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Vinylogous acids"]
External Descriptor Annotations
["methoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetophenone", "Alkyl aryl ether", "Alkyl-phenylketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Vinylogous acid"]

Spectra from Phytohub

Food Sources

No food source information available

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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