precursor
Showing entry for Narirutin 4'-O-glucoside
Identification
- PhytoHub ID
- PHUB000393
- Name
- Narirutin 4'-O-glucoside
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 742.68
- Monoisotopic Mass
- 742.232029132
- Chemical Formula
- C33H42O19
- IUPAC Name
- 5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one
- InChI Key
- KQUWJUNIYQVHCG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3
- SMILES
CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.04e+00 g/l
- LogS (ALOGPS)
- -2.17
- LogP (ALOGPS)
- -0.92
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 9
- Polar Surface Area
- 304.21
- Refractivity
- 166.44820000000007
- Polarizability
- 72.86131540234724
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648685994297116
- pKa (strongest acidic)
- 8.638742099616136
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available