4'-Hydroxyflavanone
Identification
- Name
- 4'-Hydroxyflavanone
- Accession Number
- DB04429
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.254
Monoisotopic: 240.07864425 - Chemical Formula
- C15H12O3
- Synonyms
- Not Available
Pharmacology
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- Indication
- Not Available
- Contraindications & Blackbox Warnings
- Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism USex hormone-binding globulin 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
- Adverse Effects
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- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavans
- Direct Parent
- Flavanones
- Alternative Parents
- Monohydroxyflavonoids / 4'-hydroxyflavonoids / Chromones / Aryl alkyl ketones / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 4'-hydroxyflavonoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Benzenoid / Benzopyran / Chromane
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 4'-hydroxyflavanone (CHEBI:41965)
Chemical Identifiers
- UNII
- 5K6L8O868Y
- CAS number
- Not Available
- InChI Key
- ZLHVIYHWWQYJID-HNNXBMFYSA-N
- InChI
- InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1
- IUPAC Name
- (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- SMILES
- OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=CC=C2O1
References
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 0.0992 mg/mL ALOGPS logP 3.15 ALOGPS logP 2.79 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.47 ChemAxon pKa (Strongest Basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 46.53 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 67.33 m3·mol-1 ChemAxon Polarizability 25.37 Å3 ChemAxon Number of Rings 3 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 + 1.0 Blood Brain Barrier + 0.8826 Caco-2 permeable + 0.7555 P-glycoprotein substrate Non-substrate 0.5963 P-glycoprotein inhibitor I Non-inhibitor 0.845 P-glycoprotein inhibitor II Non-inhibitor 0.8467 Renal organic cation transporter Non-inhibitor 0.8863 CYP450 2C9 substrate Non-substrate 0.7718 CYP450 2D6 substrate Non-substrate 0.9051 CYP450 3A4 substrate Non-substrate 0.7048 CYP450 1A2 substrate Inhibitor 0.8866 CYP450 2C9 inhibitor Inhibitor 0.7387 CYP450 2D6 inhibitor Non-inhibitor 0.9088 CYP450 2C19 inhibitor Inhibitor 0.8853 CYP450 3A4 inhibitor Non-inhibitor 0.7768 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6271 Ames test Non AMES toxic 0.6898 Carcinogenicity Non-carcinogens 0.9159 Biodegradation Not ready biodegradable 0.78 Rat acute toxicity 2.8753 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.95 hERG inhibition (predictor II) Non-inhibitor 0.9262
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
Targets

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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Androgen binding
- Specific Function
- Functions as an androgen transport protein, but may also be involved in receptor mediated processes. Each dimer binds one molecule of steroid. Specific for 5-alpha-dihydrotestosterone, testosterone...
- Gene Name
- SHBG
- Uniprot ID
- P04278
- Uniprot Name
- Sex hormone-binding globulin
- Molecular Weight
- 43778.755 Da
References
- Hong H, Branham WS, Ng HW, Moland CL, Dial SL, Fang H, Perkins R, Sheehan D, Tong W: Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and alpha-fetoprotein. Toxicol Sci. 2015 Feb;143(2):333-48. doi: 10.1093/toxsci/kfu231. Epub 2014 Oct 27. [PubMed:25349334]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52