Hydroxytyrosol

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

Identification

Name
Hydroxytyrosol
Accession Number
DB12771
Type
Small Molecule
Groups
Investigational
Description

Hydroxytyrosol has been used in trials studying the prevention of Breast Cancer.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
QEU0NE4O90
CAS number
10597-60-1
Weight
Average: 154.1632
Monoisotopic: 154.062994186
Chemical Formula
C8H10O3
InChI Key
JUUBCHWRXWPFFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
IUPAC Name
4-(2-hydroxyethyl)benzene-1,2-diol
SMILES
OCCC1=CC=C(O)C(O)=C1

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
DrugInteraction
(R)-warfarinThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with (S)-Warfarin.
4-hydroxycoumarinThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with 4-hydroxycoumarin.
AbciximabHydroxytyrosol may increase the anticoagulant activities of Abciximab.
AcenocoumarolThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with Acenocoumarol.
Acetylsalicylic acidThe risk or severity of adverse effects can be increased when Hydroxytyrosol is combined with Acetylsalicylic acid.
AlaproclateThe risk or severity of hemorrhage can be increased when Alaproclate is combined with Hydroxytyrosol.
AldesleukinThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with Aldesleukin.
AlemtuzumabThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with Alemtuzumab.
AloxiprinThe risk or severity of adverse effects can be increased when Hydroxytyrosol is combined with Aloxiprin.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0005784
PubChem Compound
82755
PubChem Substance
347828956
ChemSpider
74680
ChEBI
68889
ChEMBL
CHEMBL1950045
HET
975
Wikipedia
Hydroxytyrosol
PDB Entries
5nsl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3RecruitingPreventionCancer, Breast / Elevated Risk of Developing Breast Cancer / Family History of Breast Cancer1
3CompletedTreatmentNAFLD1

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 Solubility17.4 mg/mLALOGPS
logP0.13ALOGPS
logP0.89ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.59 m3·mol-1ChemAxon
Polarizability15.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 tyrosols. These are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Tyrosols and derivatives
Direct Parent
Tyrosols
Alternative Parents
Catechols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Primary alcohols / Hydrocarbon derivatives
Substituents
Tyrosol / Catechol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
catechols, primary alcohol (CHEBI:68889)

Drug created on October 20, 2016 18:09 / Updated on November 02, 2018 07:29