Formononetin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Formononetin
DrugBank Accession Number
DB15335
Background

Formononetin is under investigation in clinical trial NCT02174666 (Isoflavone Treatment for Postmenopausal Osteopenia.).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 268.268
Monoisotopic: 268.073558866
Chemical Formula
C16H12O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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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.
DrugInteraction
AbciximabFormononetin may decrease the anticoagulant activities of Abciximab.
AceclofenacAceclofenac may increase the thrombogenic activities of Formononetin.
AcenocoumarolFormononetin may decrease the anticoagulant activities of Acenocoumarol.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Formononetin.
AdalimumabFormononetin may increase the thrombogenic activities of Adalimumab.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
295DQC67BJ
CAS number
485-72-3
InChI Key
HKQYGTCOTHHOMP-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
IUPAC Name
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
SMILES
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

References

General References
Not Available
Human Metabolome Database
HMDB0005808
KEGG Compound
C00858
ChemSpider
4444070
BindingDB
50021398
ChEBI
18088
ChEMBL
CHEMBL242341
ZINC
ZINC000018847036
Wikipedia
Formononetin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0402 mg/mLALOGPS
logP3.56ALOGPS
logP2.88Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.48Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.18 m3·mol-1Chemaxon
Polarizability27.86 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-0490000000-e26e3143b0047535b40c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0016-2914000000-92598f879b703e3e34be
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSsplash10-006t-0960000000-882facb1d6090879f469
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSsplash10-006t-0960000000-882facb1d6090879f469
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-006t-0960000000-882facb1d6090879f469
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSsplash10-0fk9-0390000000-60bac2bf99a8a69fbfa0
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-0fk9-0390000000-60bac2bf99a8a69fbfa0
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-0fk9-0390000000-60bac2bf99a8a69fbfa0
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSsplash10-006t-0960000000-882facb1d6090879f469
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSsplash10-0udi-0090000000-c85f2c5d083aef27307a
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-014i-0090000000-1c961341bd2d8a5a1789
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSsplash10-0fk9-0390000000-60bac2bf99a8a69fbfa0
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-0uxr-0090000000-0755787b026efa8867b7
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-014i-0090000000-9e7db78f88f3bcea3676
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSsplash10-0fvj-0590000000-7aa92270f764672f14e0
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSsplash10-0fka-0590000000-9b048aa233ab295b38b6
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0ftb-3960000000-589c4d2db0e1616f048e
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0uxr-0290000000-14118223ff7a3a92da15
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014i-0090000000-641b16fcdf1e38d31ff3
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-b0f1307bbe6403a8d785
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0fl1-0970000000-c5c59bf872295bb5bd11
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0090000000-f27b95e98c653affcd28
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0090000000-5f9bf767f99890c80fc6
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0uxr-0090000000-27bc455d2b7dd9e8c49b
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0uxr-0090000000-40ec683117d5ddae2909
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0uxr-0090000000-13fe7148a164de5bc698
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-006t-0960000000-882facb1d6090879f469
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0udi-0090000000-c85f2c5d083aef27307a
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-014i-0090000000-1c961341bd2d8a5a1789
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0fk9-0390000000-60bac2bf99a8a69fbfa0
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0uxr-0090000000-0755787b026efa8867b7
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0090000000-30cc267828b1cb2a0168
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0190000000-01885551249cc2898d59
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0690000000-b85b57ff35c0bc994ce5
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0gb9-0390000000-9f14e6b8461070900cdf
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0190000000-1c50b51d9d5313800762
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0190000000-3a3a423b8526c11822ea
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0ftb-3960000000-589c4d2db0e1616f048e
MS/MS Spectrum - , positiveLC-MS/MSsplash10-014i-0590000000-f043782a9299b97c8ed7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-33463ce2df606415affa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-945d46a51d1ae48251de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-a93df60794bdee143b32
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-16b19206c53245a09ba9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-1290000000-c4cea7772c22ca680a84
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0960000000-c681668303b4558fce7c
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]-174.7223033
predicted
DarkChem Lite v0.1.0
[M-H]-174.3621033
predicted
DarkChem Lite v0.1.0
[M-H]-163.2450692
predicted
DarkChem Lite v0.1.0
[M-H]-174.8303033
predicted
DarkChem Lite v0.1.0
[M-H]-174.5755033
predicted
DarkChem Lite v0.1.0
[M-H]-164.14003
predicted
DeepCCS 1.0 (2019)
[M+H]+175.1553033
predicted
DarkChem Lite v0.1.0
[M+H]+175.4210033
predicted
DarkChem Lite v0.1.0
[M+H]+172.2050733
predicted
DarkChem Lite v0.1.0
[M+H]+175.9303033
predicted
DarkChem Lite v0.1.0
[M+H]+178.5418033
predicted
DarkChem Lite v0.1.0
[M+H]+166.49805
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.7247033
predicted
DarkChem Lite v0.1.0
[M+Na]+171.3009703
predicted
DarkChem Standard v0.1.0
[M+Na]+171.4683432
predicted
DarkChem Lite v0.1.0
[M+Na]+174.4573033
predicted
DarkChem Lite v0.1.0
[M+Na]+174.6111033
predicted
DarkChem Lite v0.1.0
[M+Na]+172.59119
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:16 / Updated at June 12, 2020 16:53