Daidzein

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

Identification

Name
Daidzein
Accession Number
DB13182
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 4',7-dihydroxyisoflavone
  • 7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
  • 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • 7,4'-dihydroxyisoflavone
  • Daidzeol
  • Isoaurostatin
Categories
UNII
6287WC5J2L
CAS number
486-66-8
Weight
Average: 254.241
Monoisotopic: 254.057908802
Chemical Formula
C15H10O4
InChI Key
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
16-BromoepiandrosteroneThe serum concentration of 16-Bromoepiandrosterone can be increased when it is combined with Daidzein.
19-norandrostenedioneThe serum concentration of 19-norandrostenedione can be increased when it is combined with Daidzein.
5-androstenedioneThe serum concentration of 5-androstenedione can be increased when it is combined with Daidzein.
AceclofenacAceclofenac may increase the thrombogenic activities of Daidzein.
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Daidzein.
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Daidzein.
AldosteroneThe serum concentration of Aldosterone can be increased when it is combined with Daidzein.
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be increased when it is combined with Daidzein.
AminophyllineThe serum concentration of Aminophylline can be increased when it is combined with Daidzein.
AncestimThe risk or severity of cytotoxicity can be increased when Ancestim is combined with Daidzein.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0003312
KEGG Compound
C10208
ChemSpider
4445025
BindingDB
23420
ChEBI
28197
ChEMBL
CHEMBL8145
Wikipedia
Daidzein

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0849 mg/mLALOGPS
logP3.3ALOGPS
logP2.73ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)6.48ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.7 m3·mol-1ChemAxon
Polarizability25.75 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
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-001j-1928000000-f956e5fd0e616ef96161
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-000t-1619000000-eb2f87cd7d535b4d0446
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-001j-1928000000-f956e5fd0e616ef96161
GC-MS Spectrum - GC-MSGC-MSsplash10-000t-1619000000-eb2f87cd7d535b4d0446
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-001j-1927000000-87f11afa0cde5b353147
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0udi-0090000000-20d2c8ade6aac1f46e8a
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0udi-0970000000-a2349152106bd9da1257
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0006-9100000000-691c394958fd19d47510
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0f7x-4900000000-5acb56232432597c00e5
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0pej-1930000000-89bedfb39603a12f3c75
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0a4i-0490000000-c633d3449d8bb0206fc2
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0a4i-0190000000-3a5de741e814e47d5cbe
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0a4i-0090000000-fb84819005f7f65b4fc8
LC-MS/MS Spectrum - LC-APPI-QQ (API2000) , PositiveLC-MS/MSsplash10-0a4i-0090000000-b3ae695d217c756a5f8f
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, PositiveLC-MS/MSsplash10-0a4i-0090000000-d25bba2f5a1ac12e3d86
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0udi-0190000000-a9b6c8c416cb482a5dc1
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0089-1970000000-f6070acf0fd663c4ae6f
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0uem-1900000000-fa199caebb806e9eb0f9
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0a4i-0490000000-3defe1cbaf29e0cd2d1f
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0a4i-1790000000-2502633932fc66220039
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0udi-0290000000-56b4c039a64ab57d3e70
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, NegativeLC-MS/MSsplash10-0089-2970000000-f32e85ba94cb6621d4f1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7dcbed418d38de120895
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-c522d590074eabe8c4c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-6950000000-7b85969731514bf2d0bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-388d21c85a84d4e0988a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-cc8371583b5ba50a4f0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbi-3950000000-cb120c48a579b9363f74
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7dcbed418d38de120895
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-c522d590074eabe8c4c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-6950000000-7b85969731514bf2d0bc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7dcbed418d38de120895
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-c522d590074eabe8c4c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-6950000000-7b85969731514bf2d0bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-388d21c85a84d4e0988a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-cc8371583b5ba50a4f0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbi-3950000000-cb120c48a579b9363f74
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-388d21c85a84d4e0988a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-cc8371583b5ba50a4f0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbi-3950000000-cb120c48a579b9363f74
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 50V, NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-a050bd191d6e0277d141
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-edbda259194286084efe
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0kn9-0790000000-e534f752489cf0f09c65
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-001i-2920000000-fac216a92b3fa4914a04
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0190000000-a9b6c8c416cb482a5dc1
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0089-1970000000-0eda1ad80c80e57876d4
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0290000000-56b4c039a64ab57d3e70
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0089-2970000000-957251cfedf313d0c4ac
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0090000000-cd83fef38807c6d48d6c
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0090000000-7b8add142092c2e21381
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0zor-0290000000-7a332c9d58ed0ebe364c
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0adi-0390000000-d8454db20ec974596e0a
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0pk9-0290000000-e50316a40a7b3c0a5e43
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0190000000-2fcd54c4dafddc91bc52
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0190000000-e646860fe870a8353361
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0190000000-af0515981bfde471af23
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0090000000-9300524f1fb5c26fd7e0
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0089-0930000000-b0386992bb469140031f
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0udi-0090000000-ecf0c7acd772561de85a
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0090000000-cd83fef38807c6d48d6c
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0090000000-7b8add142092c2e21381
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0zor-0290000000-7a332c9d58ed0ebe364c
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0adi-0390000000-d8454db20ec974596e0a
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090000000-7981137e233e44728663
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0290000000-d64d585a2d69c5127b54
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0faa-0920000000-edcf73d8925904649c95
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udl-3900000000-e8162c1006d0804fda78
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0fu6-8900000000-0b04727c7d0be783a5df
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0f7x-4900000000-fd7f271816fa0d6e6138
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0pej-1930000000-be2c3206b200f98f9d46
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0a4i-0490000000-11eabd60087ac726eba3
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0a4i-0090000000-3a5de741e814e47d5cbe
LC-MS/MS Spectrum - LC-APPI-QQ , positiveLC-MS/MSsplash10-0a4i-0090000000-fb84819005f7f65b4fc8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0uem-1900000000-fa199caebb806e9eb0f9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0490000000-3defe1cbaf29e0cd2d1f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-1790000000-de4c83c4c04f21356489
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0590000000-6db80dab35ec2d377247
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0fav-1910000000-1196492a50fef2375672
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-052k-0960000000-46d8f00b66c67358494a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000b-0930000000-dedfeac111924493f8bf
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-002s-0950000000-30439dd19a5f3d447b26
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-002k-0940000000-1209a25d67982702c722
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-002k-0940000000-a7c73f4899a45aa35491
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0090000000-2e7b35a77d50c30475ca
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0090000000-bac6ae7d735069784d64
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0190000000-f9ede3ddad5f2eafe4fd
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0190000000-eb52667c1a9feb39da9b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-014i-1930000000-9642a8199778089fcf12
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0kcb-0930000000-82c9950e1ec9c1c888e6
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0pej-2920000000-03fa20f0db2098a22b3f
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-0890000000-6cc490dca37482c96deb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0a4i-0290000000-39f31d847c58b0062537
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0590000000-6db80dab35ec2d377247
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0fav-1910000000-1196492a50fef2375672
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-052k-0960000000-46d8f00b66c67358494a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-000b-0930000000-dedfeac111924493f8bf
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Isoflavonoids
Sub Class
Isoflav-2-enes
Direct Parent
Isoflavones
Alternative Parents
Hydroxyisoflavonoids / Chromones / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Isoflavone / Hydroxyisoflavonoid / Chromone / Benzopyran / 1-benzopyran / Pyranone / Phenol / 1-hydroxy-2-unsubstituted benzenoid / Benzenoid / Monocyclic benzene moiety
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
7-hydroxyisoflavones (CHEBI:28197) / isoflavones, Isoflavonoids (C10208) / Isoflavonoids (LMPK12050038) / an isoflavone, a 4'-hydroxyisoflavone (DAIDZEIN)

Drug created on June 11, 2017 16:14 / Updated on August 02, 2018 06:48