Danielone
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
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
Name | Group | |||
---|---|---|---|---|
Papaya | Fruit, Tropical fruits | Publications | Show |
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