3-Hydroxyphloretin 2'-glucoside
precursor
Showing entry for 3-Hydroxyphloretin 2'-glucoside
Identification
- PhytoHub ID
- PHUB001759
- Name
- 3-Hydroxyphloretin 2'-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 452.412
- Monoisotopic Mass
- 452.131861593
- Chemical Formula
- C21H24O11
- IUPAC Name
- 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
- InChI Key
- AONTYURQWYQJNQ-OBJCFNGXSA-N
- InChI Identifier
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18+,19+,20-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for 3-Hydroxyphloretin 2'-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.44e+00 g/l
- LogS (ALOGPS)
- -2.50
- LogP (ALOGPS)
- 0.27
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 197.36999999999998
- Refractivity
- 107.8326
- Polarizability
- 43.36805359888158
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092346304827
- pKa (strongest acidic)
- 7.863305247200087
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Dihydrochalcones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2'-Hydroxy-dihydrochalcones", "Acetals", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "Catechols", "Cinnamylphenols", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Resorcinols", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxy-dihydrochalcone", "Acetal", "Alcohol", "Alkyl-phenylketone", "Aromatic heteromonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzoyl", "Butyrophenone", "Catechol", "Cinnamylphenol", "Flavonoid o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Ketone", "Linear 1,3-diarylpropanoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Phenylketone", "Polyol", "Primary alcohol", "Resorcinol", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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