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-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid
InChI Key
CHIQYVBCRPLTQS-ABCAPQCDNA-N
InChI Identifier
InChI=1/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+/s2
SMILES
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[[email protected]@H]2O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C(O)=O)C=C1
Structure

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 Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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