Identification

PhytoHub ID
PHUB000662
Name
Isorhamnetin
Systematic Name
Not Available
Synonyms
  • 3,5,7,4'-Tetrahydroxy-3'-methoxyflavone
  • 3'-Methylquercetin
CAS Number
Not Available
Average Mass
316.2623
Monoisotopic Mass
316.058302738
Chemical Formula
C16H12O7
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
InChI Key
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
SMILES
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
1.49e-01 g/l
LogS (ALOGPS)
-3.33
LogP (ALOGPS)
1.96
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
116.45000000000002
Refractivity
81.34449999999998
Polarizability
30.56226663457362
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.9548376558370353
pKa (strongest acidic)
6.381413988597494
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

Record IDSourceDescriptionView
JP000694MassBankEI-B Spectrum - -, [M]+*View Spectra
PR040022MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040023MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040024MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR040025MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PR100227MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100640MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS040101ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS040102ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS040103ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS040107ReSpectN/A Spectrum - 10, [M-H]-View Spectra
TY000220MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000221MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
OnionVegetables, Onion-family PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Isorhamnetinhumanplasma, urineC16H12O7316.058302738 Publications
Quercetin 4'-O-glucoside IsorhamnetinhumanplasmaC16H12O7316.058302738 Publications
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