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
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 Online Resources
No spectra information available
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 |
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