Identification

PhytoHub ID
PHUB000653
Name
Astragalin
Systematic Name
Not Available
Synonyms
  • Kaempferol 3-O-glucoside
CAS Number
Not Available
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
JPUKWEQWGBDDQB-QSOFNFLRSA-N
InChI Identifier
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.58e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
0.52
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
186.36999999999998
Refractivity
107.29459999999997
Polarizability
42.48504394623285
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.3723484229657545
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 Online Resources

Record IDSourceDescriptionView
PR040111MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]-View Spectra
PR040112MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]-View Spectra
PR040113MassBankLC-ESI-QTOF Spectrum - 30 V, [M-H]-View Spectra
PR040114MassBankLC-ESI-QTOF Spectrum - 30 V, [2M-H]-View Spectra
PR040115MassBankLC-ESI-QTOF Spectrum - 30 V, [M+H]+View Spectra
PR040116MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+View Spectra
PR040117MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+View Spectra
PR100243MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100662MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100663MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PR100971MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101025MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS042201ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS042202ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS042203ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS042204ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS042205ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS042206ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS042207ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS042208ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS042209ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS042210ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS042211ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS092701ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS092702ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS092703ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS092704ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS092705ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS092706ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS092707ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS092708ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS092709ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS092710ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS092711ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS092712ReSpectN/A Spectrum - 60, [M-H]-View Spectra

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
StrawberryFruit, Berries 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

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