Isoformononetin
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Identification
- Generic Name
- Isoformononetin
- DrugBank Accession Number
- DB04202
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 268.2641
Monoisotopic: 268.073558872 - Chemical Formula
- C16H12O4
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Isoflavonoids
- Sub Class
- O-methylated isoflavonoids
- Direct Parent
- 7-O-methylisoflavones
- Alternative Parents
- Isoflavones / Chromones / Anisoles / Pyranones and derivatives / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Organic oxides show 1 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 7-o-methylisoflavone / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone / Ether show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- hydroxyisoflavone, methoxyisoflavone (CHEBI:29608) / isoflavones, Isoflavonoids (C12125) / Isoflavonoids (LMPK12050039) / a small molecule (CPD-3343)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LNIQZRIHAMVRJA-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
- IUPAC Name
- 3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
- SMILES
- COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033994
- KEGG Compound
- C12125
- PubChem Compound
- 3764
- PubChem Substance
- 46505359
- ChemSpider
- 3632
- ChEBI
- 29608
- ChEMBL
- CHEMBL453280
- ZINC
- ZINC000000968077
- PDBe Ligand
- HMO
- PDB Entries
- 1fp2
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 0.0396 mg/mL ALOGPS logP 3.53 ALOGPS logP 2.88 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.96 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.18 m3·mol-1 Chemaxon Polarizability 27.89 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 + 0.9949 Blood Brain Barrier + 0.784 Caco-2 permeable + 0.9438 P-glycoprotein substrate Substrate 0.5366 P-glycoprotein inhibitor I Non-inhibitor 0.5992 P-glycoprotein inhibitor II Inhibitor 0.7063 Renal organic cation transporter Non-inhibitor 0.8704 CYP450 2C9 substrate Non-substrate 0.7175 CYP450 2D6 substrate Non-substrate 0.8849 CYP450 3A4 substrate Non-substrate 0.6143 CYP450 1A2 substrate Inhibitor 0.9476 CYP450 2C9 inhibitor Inhibitor 0.8332 CYP450 2D6 inhibitor Non-inhibitor 0.8998 CYP450 2C19 inhibitor Inhibitor 0.9484 CYP450 3A4 inhibitor Inhibitor 0.5087 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7172 Ames test Non AMES toxic 0.6893 Carcinogenicity Non-carcinogens 0.9276 Biodegradation Not ready biodegradable 0.7958 Rat acute toxicity 2.9288 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9412 hERG inhibition (predictor II) Non-inhibitor 0.919
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ku-0590000000-8943acc79b51c379ae52 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-e04c2a98bcd3e4733798 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-b21ade7e8770c86eaf55 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-85dbafa3bc928cf0bb11 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014r-0090000000-29ab2784f1f5623c069c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0arc-3390000000-2f81dda7da694cabd5f2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-1690000000-54e9da6af8485000cd7f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.8133033 predictedDarkChem Lite v0.1.0 [M-H]- 174.4253033 predictedDarkChem Lite v0.1.0 [M-H]- 174.5595033 predictedDarkChem Lite v0.1.0 [M-H]- 161.4902 predictedDeepCCS 1.0 (2019) [M+H]+ 175.5647033 predictedDarkChem Lite v0.1.0 [M+H]+ 177.2153033 predictedDarkChem Lite v0.1.0 [M+H]+ 177.9713033 predictedDarkChem Lite v0.1.0 [M+H]+ 163.85135 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.1954033 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.4713033 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.4352033 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.9416 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52