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 Phytohub

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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