Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside
precursor
Showing entry for Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside
Identification
- PhytoHub ID
- PHUB000685
- Name
- Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 740.664
- Monoisotopic Mass
- 740.216379068
- Chemical Formula
- C33H40O19
- IUPAC Name
- 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
- InChI Key
- WQRYALSJYYLFRY-YBDKOUSASA-N
- InChI Identifier
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,30+,31-,32-,33+/m0/s1
- SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.58e+00 g/l
- LogS (ALOGPS)
- -2.05
- LogP (ALOGPS)
- -0.12
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 8
- Polar Surface Area
- 304.21
- Refractivity
- 169.0338
- Polarizability
- 71.46471514040607
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6765067029860217
- pKa (strongest acidic)
- 6.372347870294999
- 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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available