precursor

Showing entry for Myricetin 3-O-rutinoside

Identification

PhytoHub ID
PHUB000698
Name
Myricetin 3-O-rutinoside
Systematic Name
Not Available
Synonyms
  • Myricetin 3-O-rhamnosyl-glucoside
CAS Number
Not Available
Average Mass
626.52
Monoisotopic Mass
626.148299506
Chemical Formula
C27H30O17
IUPAC Name
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
InChI Key
QCIILLDRJZPUDI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3
SMILES
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.45e+00 g/l
LogS (ALOGPS)
-2.15
LogP (ALOGPS)
0.23
Hydrogen Acceptors
17
Hydrogen Donors
11
Rotatable Bond Count
6
Polar Surface Area
285.75
Refractivity
142.12599999999998
Polarizability
58.758634239359544
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.678956693701124
pKa (strongest acidic)
6.36730207591528
Number of Rings
5
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
Flavonols

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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