NAV

Monoxerutin

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

Identification

Generic Name
Monoxerutin
DrugBank Accession Number
DB13764
Background

Monoxerutin is a flavonol, a type of flavonoid.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 654.574
Monoisotopic: 654.179599635
Chemical Formula
C29H34O17
Synonyms
  • beta-Hydroxyethylrutosid
  • Mono-7-hydroxyethylrutoside
  • Monoxerutin
  • Monoxerutina
  • Monoxerutine
  • Monoxerutinum
  • O-(beta-Hydroxyethyl)rutin
External IDs
  • Z 12007
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

ATC Codes
C05CA02 — Monoxerutin
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3'-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / Acetal / Alcohol / Alkyl aryl ether / Aromatic heteropolycyclic compound
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EKF7043SBU
CAS number
23869-24-1
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

References

General References
Not Available
KEGG Drug
D07179
ChemSpider
8028296
ChEBI
134704
ChEMBL
CHEMBL3527416
ZINC
ZINC000003914982
Wikipedia
Monoxerutin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-0cdj-0206739000-ca92007e1cfbc9f29cc8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0000095000-cda76be76f2b72ac0c98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-0607759000-bf270d9ee78b756a425a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-1000298000-2cd23112593e81c2b8cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-2421966000-df2b5e38989d49608dfc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0059003000-5905fa2cb036bd53ee05
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.91606
predicted
DeepCCS 1.0 (2019)
[M+H]+237.2212
predicted
DeepCCS 1.0 (2019)
[M+Na]+243.16322
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:48 / Updated at February 21, 2021 18:54