precursor

Showing entry for 6''-O-Acetylglycitin

Identification

PhytoHub ID
PHUB000216
Name
6''-O-Acetylglycitin
Systematic Name
Not Available
Synonyms
  • 6''-O-acetyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside
  • 6''-O-Acetylglycitein 7-O-glucoside
  • Acetylglycitin
CAS Number
Not Available
Average Mass
488.445
Monoisotopic Mass
488.131861593
Chemical Formula
C24H24O11
IUPAC Name
(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
InChI Key
DUBPGEJGGVZKDD-UHFFFAOYNA-N
InChI Identifier
InChI=1/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3
SMILES
COC1=C(OC2OC(COC(C)=O)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.32e-01 g/l
LogS (ALOGPS)
-3.17
LogP (ALOGPS)
1.41
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
161.20999999999998
Refractivity
117.46109999999997
Polarizability
48.296347780600655
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6491028351369343
pKa (strongest acidic)
8.96255761984292
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

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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