precursor

Showing entry for Rhoifolin 4'-O-glucoside

Identification

PhytoHub ID
PHUB000904
Name
Rhoifolin 4'-O-glucoside
Systematic Name
Not Available
Synonyms
  • Apigenin 7-O-neohesperidoside 4'-glucoside
CAS Number
Not Available
Average Mass
740.664
Monoisotopic Mass
740.216379068
Chemical Formula
C33H40O19
IUPAC Name
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChI Key
JVXZRQGOGOXCEC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.04e+00 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
-0.57
Hydrogen Acceptors
19
Hydrogen Donors
11
Rotatable Bond Count
9
Polar Surface Area
304.21
Refractivity
168.0723
Polarizability
71.71935161841667
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.648395345629195
pKa (strongest acidic)
7.314196448026846
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
Flavones

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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