Monoxerutin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Monoxerutin
Accession Number
DB13764
Type
Small Molecule
Groups
Experimental
Description

Monoxerutin is a flavonol, a type of flavonoid.

Structure
Thumb
Synonyms
  • beta-Hydroxyethylrutosid
  • Mono-7-hydroxyethylrutoside
  • Monoxerutina
  • Monoxerutine
  • Monoxerutinum
  • O-(beta-Hydroxyethyl)rutin
External IDs
Z 12007
Categories
UNII
EKF7043SBU
CAS number
23869-24-1
Weight
Average: 654.574
Monoisotopic: 654.179599635
Chemical Formula
C29H34O17
InChI Key
MBHXKZDTQCSVPM-BDAFLREQSA-N
InChI
InChI=1S/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D07179
ChemSpider
8028296
ChEBI
134704
ChEMBL
CHEMBL3527416
Wikipedia
Monoxerutin
ATC Codes
C05CA02 — Monoxerutin

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.68 mg/mLALOGPS
logP-0.25ALOGPS
logP-1.4ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.13ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity150.92 m3·mol-1ChemAxon
Polarizability62.71 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Flavonoids
Sub Class
Flavonoid glycosides
Direct Parent
Flavonoid-3-O-glycosides
Alternative Parents
Flavones / 5-hydroxyflavonoids / 4'-hydroxyflavonoids / 3'-hydroxyflavonoids / Chromones / Disaccharides / O-glycosyl compounds / Catechols / Pyranones and derivatives / Alkyl aryl ethers
show 13 more
Substituents
Flavonoid-3-o-glycoside / Hydroxyflavonoid / Flavone / 3'-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / O-glycosyl compound / Glycosyl compound / Disaccharide / Chromone
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:48 / Updated on September 02, 2019 20:06