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 Phytohub

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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