Isoformononetin

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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0396 mg/mLALOGPS
logP3.53ALOGPS
logP2.88Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.96Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.18 m3·mol-1Chemaxon
Polarizability27.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9949
Blood Brain Barrier+0.784
Caco-2 permeable+0.9438
P-glycoprotein substrateSubstrate0.5366
P-glycoprotein inhibitor INon-inhibitor0.5992
P-glycoprotein inhibitor IIInhibitor0.7063
Renal organic cation transporterNon-inhibitor0.8704
CYP450 2C9 substrateNon-substrate0.7175
CYP450 2D6 substrateNon-substrate0.8849
CYP450 3A4 substrateNon-substrate0.6143
CYP450 1A2 substrateInhibitor0.9476
CYP450 2C9 inhibitorInhibitor0.8332
CYP450 2D6 inhibitorNon-inhibitor0.8998
CYP450 2C19 inhibitorInhibitor0.9484
CYP450 3A4 inhibitorInhibitor0.5087
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7172
Ames testNon AMES toxic0.6893
CarcinogenicityNon-carcinogens0.9276
BiodegradationNot ready biodegradable0.7958
Rat acute toxicity2.9288 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9412
hERG inhibition (predictor II)Non-inhibitor0.919
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00ku-0590000000-8943acc79b51c379ae52
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-e04c2a98bcd3e4733798
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-b21ade7e8770c86eaf55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-85dbafa3bc928cf0bb11
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-29ab2784f1f5623c069c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arc-3390000000-2f81dda7da694cabd5f2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-1690000000-54e9da6af8485000cd7f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.8133033
predicted
DarkChem Lite v0.1.0
[M-H]-174.4253033
predicted
DarkChem Lite v0.1.0
[M-H]-174.5595033
predicted
DarkChem Lite v0.1.0
[M-H]-161.4902
predicted
DeepCCS 1.0 (2019)
[M+H]+175.5647033
predicted
DarkChem Lite v0.1.0
[M+H]+177.2153033
predicted
DarkChem Lite v0.1.0
[M+H]+177.9713033
predicted
DarkChem Lite v0.1.0
[M+H]+163.85135
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.1954033
predicted
DarkChem Lite v0.1.0
[M+Na]+174.4713033
predicted
DarkChem Lite v0.1.0
[M+Na]+174.4352033
predicted
DarkChem Lite v0.1.0
[M+Na]+169.9416
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52