Identification

PhytoHub ID
PHUB001456
Name
Phloretin 2'-xyloglucoside
Systematic Name
Phloretin 2′-xyloglucoside
Synonyms
  • Phloretin 2′-O-xyloglucoside
  • Phloretin-2'-xylosyl-glucoside
  • Phloretin-2′-(2′′-xylosyl)glucoside
  • Phloretin-2′-O-(2′′-O-xylosyl)glucoside
CAS Number
Not Available
Average Mass
568.528
Monoisotopic Mass
568.17920571
Chemical Formula
C26H32O14
IUPAC Name
1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
InChI Key
ZPVXZDCYCDBKAJ-NCMRLHFPSA-N
InChI Identifier
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1
SMILES
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.78e+00 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
-0.29
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
10
Polar Surface Area
236.05999999999995
Refractivity
132.30249999999998
Polarizability
55.09993568140442
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9811434922894904
pKa (strongest acidic)
7.869740079285222
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Dihydrochalcones

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Apple ciderBeverages, Alcoholic PublicationsShow
Apple juiceBeverages, Non-alcoholic 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

Back