NAV

Hydroxytyrosol

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

Identification

Generic Name
Hydroxytyrosol
DrugBank Accession Number
DB12771
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 154.1632
Monoisotopic: 154.062994186
Chemical Formula
C8H10O3
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AbciximabThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with Abciximab.
AbrocitinibThe risk or severity of bleeding and thrombocytopenia can be increased when Hydroxytyrosol is combined with Abrocitinib.
AceclofenacThe risk or severity of bleeding can be increased when Aceclofenac is combined with Hydroxytyrosol.
AcemetacinThe risk or severity of bleeding can be increased when Acemetacin is combined with Hydroxytyrosol.
AcenocoumarolThe risk or severity of bleeding can be increased when Hydroxytyrosol is combined with Acenocoumarol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alcohol / Aromatic homomonocyclic compound / Catechol / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
catechols, primary alcohol (CHEBI:68889)
Affected organisms
Not Available

Chemical Identifiers

UNII
QEU0NE4O90
CAS number
10597-60-1
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

References

General References
Not Available
Human Metabolome Database
HMDB0005784
PubChem Compound
82755
PubChem Substance
347828956
ChemSpider
74680
RxNav
1314227
ChEBI
68889
ChEMBL
CHEMBL1950045
ZINC
ZINC000002379217
PDBe Ligand
975
Wikipedia
Hydroxytyrosol
PDB Entries
5nsl / 5o47

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatment(NAFLD)1
2, 3CompletedPreventionBreast Cancer1

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-MSsplash10-00di-2900000000-8d596359f3e8b95f4fa7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-0115c8c373625396905b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-0900000000-aa4d55a259ebc3952910
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0900000000-398b4b23c53421e922af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-9982eeca690c4b57aaf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2ab198dbe0b0af418db1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9300000000-1bf25096c2f58c7ae34d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-0115c8c373625396905b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.766546
predicted
DarkChem Lite v0.1.0
[M-H]-134.752246
predicted
DarkChem Lite v0.1.0
[M-H]-134.897546
predicted
DarkChem Lite v0.1.0
[M-H]-128.46571
predicted
DeepCCS 1.0 (2019)
[M-H]-134.766546
predicted
DarkChem Lite v0.1.0
[M-H]-134.752246
predicted
DarkChem Lite v0.1.0
[M-H]-134.897546
predicted
DarkChem Lite v0.1.0
[M-H]-128.46571
predicted
DeepCCS 1.0 (2019)
[M+H]+135.406546
predicted
DarkChem Lite v0.1.0
[M+H]+134.448246
predicted
DarkChem Lite v0.1.0
[M+H]+135.041546
predicted
DarkChem Lite v0.1.0
[M+H]+132.29633
predicted
DeepCCS 1.0 (2019)
[M+H]+135.406546
predicted
DarkChem Lite v0.1.0
[M+H]+134.448246
predicted
DarkChem Lite v0.1.0
[M+H]+135.041546
predicted
DarkChem Lite v0.1.0
[M+H]+132.29633
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.437546
predicted
DarkChem Lite v0.1.0
[M+Na]+134.582646
predicted
DarkChem Lite v0.1.0
[M+Na]+134.342346
predicted
DarkChem Lite v0.1.0
[M+Na]+141.65887
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.437546
predicted
DarkChem Lite v0.1.0
[M+Na]+134.582646
predicted
DarkChem Lite v0.1.0
[M+Na]+134.342346
predicted
DarkChem Lite v0.1.0
[M+Na]+141.65887
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:09 / Updated at June 12, 2020 16:53