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
MOLSDFPDBSMILESInChI

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
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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

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