precursor

Showing entry for Narirutin 4'-O-glucoside

Identification

PhytoHub ID
PHUB000393
Name
Narirutin 4'-O-glucoside
Systematic Name
Not Available
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]-3,4-dihydro-2H-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
Similar Structures

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
166.44820000000004
Polarizability
72.42850992294419
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6486859942971166
pKa (strongest acidic)
8.638742099616142
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
Flavanones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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