3-Hydroxyphloretin-2'-xylosyl-glucoside
precursor
Showing entry for 3-Hydroxyphloretin-2'-xylosyl-glucoside
Identification
- PhytoHub ID
- PHUB001760
- Name
- 3-Hydroxyphloretin-2'-xylosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 584.527
- Monoisotopic Mass
- 584.17412033
- Chemical Formula
- C26H32O15
- IUPAC Name
- 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one
- InChI Key
- ILXISCCVBSLKSX-VRARJMDQSA-N
- InChI Identifier
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1
- SMILES
O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Structure
Structure for 3-Hydroxyphloretin-2'-xylosyl-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 2.75e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- -0.35
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 9
- Polar Surface Area
- 256.28999999999996
- Refractivity
- 134.28340000000003
- Polarizability
- 56.23331177417084
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6726782095556287
- pKa (strongest acidic)
- 7.863291598802946
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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", "Disaccharides", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "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", "Disaccharide", "Flavonoid o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Ketone", "Linear 1,3-diarylpropanoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Phenylketone", "Polyol", "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