precursor

Showing entry for Danielone

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
Similar Structures

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
Miscellaneous polyphenols
Sub-class
Not Available

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-1900000000-bc398ebf9e0d908c37fc2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ukc-9373000000-7046746fcd9d836cb9f22017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0390000000-32c8d545f96f52e41fa62016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-1960000000-687863f53be8f6d901e22016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-2900000000-90faea6b8d2fef8da0972016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-959e402c61ec2c18b6522016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-1930000000-e2c1aee01f9cdd54afe52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-5900000000-685e14c8ff1192ac90e72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0960000000-949016735303769c74252021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3790000000-80a6817b0c0d3e2345ad2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-8900000000-811623073d4adf73f5342021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-b30fd73f0c9e8d79ab172021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003i-2900000000-acf70e1fc374845eaae72021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9110000000-71cab293925d9938c0eb2021-09-25View Spectrum

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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