Identification

PhytoHub ID
PHUB000599
Name
Danielone
Systematic Name
Not Available
Synonyms
  • 2,4'-dihydroxy-3',5'-dimethoxyacetophenone
  • 3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone
  • α-Hydroxyacetosyringone
CAS Number
90426-22-5
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
InChI Key
ZTBAPEIDNUHRNC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
SMILES
 	COc1cc(cc(OC)c1O)C(=O)CO
Structure

Calculated Properties

Solubility (ALOGPS)
3.78e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
0.63
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
75.99000000000001
Refractivity
53.07030000000001
Polarizability
20.697309297043233
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.332299526349352
pKa (strongest acidic)
7.623166399673008
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
["Alkyl aryl ethers", "Alpha-hydroxy ketones", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Primary alcohols"]
External Descriptor Annotations
["aromatic ketone", "dimethoxybenzene", "phenols", "primary alcohol"]
Substituent Names
["Alcohol", "Alkyl aryl ether", "Alkyl-phenylketone", "Alpha-hydroxy ketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Primary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
PapayaFruit, Tropical fruits PublicationsShow

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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