5-deoxyflavanone
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Identification
- Generic Name
- 5-deoxyflavanone
- DrugBank Accession Number
- DB03601
- Background
5-deoxyflavanone is a solid. This compound belongs to the flavanones. These are compounds containing a flavan-3-one moiety, whose structure is characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 256.2534
Monoisotopic: 256.073558872 - Chemical Formula
- C15H12O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 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
- 7-hydroxyflavonoids / 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 / 7-hydroxyflavonoid / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Benzenoid / Benzopyran
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dihydroxyflavanone (CHEBI:28777) / flavanones (C09762) / Flavanones (LMPK12140061)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T194LKP9W6
- CAS number
- 578-86-9
- InChI Key
- FURUXTVZLHCCNA-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
- IUPAC Name
- (2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- SMILES
- OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=C(O)C=C2O1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C09762
- PubChem Compound
- 114829
- PubChem Substance
- 46505285
- ChemSpider
- 102790
- BindingDB
- 50241408
- ChEBI
- 28777
- ChEMBL
- CHEMBL252642
- ZINC
- ZINC000000985403
- PDBe Ligand
- DFV
- PDB Entries
- 1fm7 / 1jx0 / 1jx1
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 0.133 mg/mL ALOGPS logP 2.79 ALOGPS logP 2.49 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 7.79 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 69.31 m3·mol-1 Chemaxon Polarizability 26.41 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 + 0.9915 Blood Brain Barrier + 0.708 Caco-2 permeable + 0.7142 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9273 P-glycoprotein inhibitor II Non-inhibitor 0.88 Renal organic cation transporter Non-inhibitor 0.8988 CYP450 2C9 substrate Non-substrate 0.7954 CYP450 2D6 substrate Non-substrate 0.888 CYP450 3A4 substrate Non-substrate 0.6725 CYP450 1A2 substrate Inhibitor 0.8739 CYP450 2C9 inhibitor Inhibitor 0.9352 CYP450 2D6 inhibitor Non-inhibitor 0.885 CYP450 2C19 inhibitor Inhibitor 0.8456 CYP450 3A4 inhibitor Inhibitor 0.5207 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5609 Ames test Non AMES toxic 0.8005 Carcinogenicity Non-carcinogens 0.9249 Biodegradation Not ready biodegradable 0.8095 Rat acute toxicity 3.1675 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9602 hERG inhibition (predictor II) Non-inhibitor 0.9019
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.6392444 predictedDarkChem Lite v0.1.0 [M-H]- 171.5255444 predictedDarkChem Lite v0.1.0 [M-H]- 160.83217 predictedDeepCCS 1.0 (2019) [M+H]+ 171.4262444 predictedDarkChem Lite v0.1.0 [M+H]+ 173.4880444 predictedDarkChem Lite v0.1.0 [M+H]+ 163.19017 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.4122444 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.6896444 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.28331 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52