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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
Identification
- Name
- 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
- Accession Number
- DB08466
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol (DB08466)
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 230.2592
Monoisotopic: 230.094294314 - Chemical Formula
- C14H14O3
- InChI Key
- HITJFUSPLYBJPE-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
- IUPAC Name
- 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
- SMILES
- OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1
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Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase Not Available Humans - 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 Compound
- C10255
- PubChem Compound
- 185914
- PubChem Substance
- 99444937
- ChemSpider
- 161607
- BindingDB
- 50085531
- ChEBI
- 4582
- ChEMBL
- CHEMBL111234
- ZINC
- ZINC000000899123
- PDBe Ligand
- RE2
- PDB Entries
- 3ftu / 3ftx
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0812 mg/mL ALOGPS logP 2.45 ALOGPS logP 3.6 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.3 ChemAxon pKa (Strongest Basic) -5.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 60.69 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 66.34 m3·mol-1 ChemAxon Polarizability 24.87 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9503 Blood Brain Barrier + 0.6823 Caco-2 permeable + 0.8604 P-glycoprotein substrate Non-substrate 0.6206 P-glycoprotein inhibitor I Non-inhibitor 0.9594 P-glycoprotein inhibitor II Non-inhibitor 0.7697 Renal organic cation transporter Non-inhibitor 0.7676 CYP450 2C9 substrate Non-substrate 0.7256 CYP450 2D6 substrate Non-substrate 0.8981 CYP450 3A4 substrate Non-substrate 0.6629 CYP450 1A2 substrate Inhibitor 0.7749 CYP450 2C9 inhibitor Inhibitor 0.742 CYP450 2D6 inhibitor Non-inhibitor 0.8326 CYP450 2C19 inhibitor Inhibitor 0.8434 CYP450 3A4 inhibitor Inhibitor 0.7201 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8114 Ames test Non AMES toxic 0.8553 Carcinogenicity Non-carcinogens 0.8488 Biodegradation Not ready biodegradable 0.8105 Rat acute toxicity 1.6999 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7667 hERG inhibition (predictor II) Non-inhibitor 0.8962
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Resorcinols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- Stilbene / Resorcinol / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Benzenoid / Monocyclic benzene moiety / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- stilbenol (CHEBI:4582) / Diphenyl ethers, biphenyls, dibenzyls and stilbenes, Bibenzyls (C10255) / Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090035)
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Drug created on September 15, 2010 15:32 / Updated on February 06, 2020 12:46