Kaempferol 3-O-glucoside
precursor
Showing entry for Kaempferol 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000653
- Name
- Kaempferol 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Astragalin
- 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
Structure for Kaempferol 3-O-glucoside
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 ID | Source | Description | View |
|---|---|---|---|
| PR040111 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
| PR040112 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]- | View Spectra |
| PR040113 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
| PR040114 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [2M-H]- | View Spectra |
| PR040115 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
| PR040116 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
| PR040117 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+ | View Spectra |
| PR100243 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100662 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100663 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
| PR100971 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101025 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS042201 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS042202 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS042203 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS042204 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS042205 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS042206 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS042207 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS042208 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS042209 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS042210 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS042211 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS092701 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS092702 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS092703 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS092704 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS092705 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS092706 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS092707 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS092708 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS092709 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS092710 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS092711 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS092712 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show | |
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Saffron flavonols | Kaempferol 3-O-glucoside | rat | plasma | unknown | 5h-8h | <20 nmol/L | Not Available | C21H20O11 | 448.100561464 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|