precursor

Showing entry for Spiraeoside

Identification

PhytoHub ID
PHUB000727
Name
Spiraeoside
Systematic Name
Not Available
Synonyms
  • Quercetin 4'-O-glucoside
CAS Number
Not Available
Average Mass
464.379
Monoisotopic Mass
464.095476084
Chemical Formula
C21H20O12
IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChI Key
OIUBYZLTFSLSBY-HMGRVEAOSA-N
InChI Identifier
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.59e+00 g/l
LogS (ALOGPS)
-2.46
LogP (ALOGPS)
0.63
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
206.59999999999997
Refractivity
109.0066
Polarizability
44.01754101237549
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549038426
pKa (strongest acidic)
6.38136982725467
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

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

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