5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide

Identification

PhytoHub ID
PHUB000651
Name
5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
534.426
Monoisotopic Mass
534.100955388
Chemical Formula
C24H22O14
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid
InChI Key
SYRSHYBWNZNHHW-ASUQPOSZNA-N
InChI Identifier
InChI=1/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/s2
SMILES
COC1=C(O[[email protected]@H]2O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
7.17e-01 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.99
Hydrogen Acceptors
14
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
199.9
Refractivity
121.89349999999997
Polarizability
50.346136212155116
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279760639147
pKa (strongest acidic)
3.057846389733059
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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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