5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide
precursor

Showing entry for 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide

Identification

PhytoHub ID
PHUB000650
Name
5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone 4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
520.399
Monoisotopic Mass
520.085305324
Chemical Formula
C23H20O14
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid
InChI Key
CHIQYVBCRPLTQS-QJAHINBCSA-N
InChI Identifier
InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1
SMILES
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.06e+00 g/l
LogS (ALOGPS)
-2.69
LogP (ALOGPS)
1.22
Hydrogen Acceptors
14
Hydrogen Donors
6
Rotatable Bond Count
5
Polar Surface Area
210.89999999999998
Refractivity
117.4112
Polarizability
48.26317381707932
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686827975281591
pKa (strongest acidic)
2.972260778180193
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

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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