Identification
- Generic Name
- 7,8-dihydroxy-4-phenyl-2H-chromen-2-one
- DrugBank Accession Number
- DB08049
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7,8-dihydroxy-4-phenyl-2H-chromen-2-one (DB08049)
- Weight
- Average: 254.2375
Monoisotopic: 254.057908808 - Chemical Formula
- C15H10O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatechol O-methyltransferase 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Neoflavonoids
- Sub Class
- Neoflavones
- Direct Parent
- Neoflavones
- Alternative Parents
- 7,8-dihydroxycoumarins / 7-hydroxycoumarins / 1-benzopyrans / Pyranones and derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Lactones / Oxacyclic compounds show 3 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 4-phenylcoumarin / 7,8-dihydroxycoumarin / 7-hydroxycoumarin / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Coumarin show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JRVIIPJSVKTPBK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
- IUPAC Name
- 7,8-dihydroxy-4-phenyl-2H-chromen-2-one
- SMILES
- OC1=CC=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5413034
- PubChem Substance
- 99444520
- ChemSpider
- 4550515
- ChEMBL
- CHEMBL1233867
- ZINC
- ZINC000000406883
- PDBe Ligand
- KOM
- PDB Entries
- 2zvj
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 0.0829 mg/mL ALOGPS logP 3.15 ALOGPS logP 3.26 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 7.93 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 79.06 m3·mol-1 Chemaxon Polarizability 25.36 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 + 0.9494 Blood Brain Barrier - 0.5382 Caco-2 permeable - 0.845 P-glycoprotein substrate Substrate 0.5179 P-glycoprotein inhibitor I Non-inhibitor 0.931 P-glycoprotein inhibitor II Non-inhibitor 0.9011 Renal organic cation transporter Non-inhibitor 0.932 CYP450 2C9 substrate Non-substrate 0.8092 CYP450 2D6 substrate Non-substrate 0.9153 CYP450 3A4 substrate Non-substrate 0.6796 CYP450 1A2 substrate Inhibitor 0.5463 CYP450 2C9 inhibitor Inhibitor 0.6934 CYP450 2D6 inhibitor Non-inhibitor 0.9567 CYP450 2C19 inhibitor Non-inhibitor 0.8682 CYP450 3A4 inhibitor Non-inhibitor 0.8594 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.788 Ames test Non AMES toxic 0.9469 Carcinogenicity Non-carcinogens 0.9443 Biodegradation Not ready biodegradable 0.7876 Rat acute toxicity 3.1183 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9841 hERG inhibition (predictor II) Non-inhibitor 0.8748
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
- O-methyltransferase activity
- Specific Function
- Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOP...
- Gene Name
- COMT
- Uniprot ID
- P21964
- Uniprot Name
- Catechol O-methyltransferase
- Molecular Weight
- 30036.77 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. [Article]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52