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
316.265
Monoisotopic Mass
316.058302726
Chemical Formula
C16H12O7
IUPAC Name
isorhamnetin
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 as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Taxonomy as Metabolite

Metabolite Family
Not Available
Metabolite Class
Not Available
Metabolite Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor
Quercetin 4'-O-glucosidePolyphenolsFlavonoidsFlavonolsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "monomethoxyflavone", "tetrahydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]

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

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin Isorhamnetinhumanplasma, urinehost metabolismNot AvailableNot AvailableC16H12O7316.058302726 Publications
Quercetin 4'-O-glucoside Isorhamnetinhumanplasmahost-gut microbiota co-metaboliteNot AvailableNot AvailableC16H12O7316.058302726 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

Back