Kaempferol 3-O-sophoroside 7-O-glucoside
precursor
Showing entry for Kaempferol 3-O-sophoroside 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000688
- Name
- Kaempferol 3-O-sophoroside 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 772.662
- Monoisotopic Mass
- 772.206208308
- Chemical Formula
- C33H40O21
- IUPAC Name
- 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- MBFNAZBJKVFNKZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2
- SMILES
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
- Structure
Structure for Kaempferol 3-O-sophoroside 7-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.27e+01 g/l
- LogS (ALOGPS)
- -1.78
- LogP (ALOGPS)
- -0.96
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 10
- Polar Surface Area
- 344.6700000000001
- Refractivity
- 171.85229999999999
- Polarizability
- 72.96799876673333
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648692248998897
- pKa (strongest acidic)
- 7.083345709135375
- Number of Rings
- 6
- 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
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
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-sophoroside 7-O-glucoside | rat | plasma | unknown | <1h | Not Available | Not Available | C33H40O21 | 772.206208308 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|