Common Name |
2-Hydroxydaidzein
Description |
2-Hydroxydaidzein is found in common bean. 2-Hydroxydaidzein is isolated from pods of Phaseolus vligaris (kidney bean) and Phaseolus lunatus (butter bean) 2-Hydroxydaidzein belongs to the family of Isoflavones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone group at the C4 carbon atom.
Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29372 (2'-Hydroxydaidzein)
Synonyms |
Value |
Source |
2',4',7-TrihydroxyisoflavoneChEBI
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneChEBI
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 9ciHMDB
3-(2,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-oneHMDB
7,2',4'-TrihydroxyisoflavoneHMDB
2',4',7-THIFMeSH
Chemical Formlia |
C15H10O5
Average Molecliar Weight |
270.2369
Monoisotopic Molecliar Weight |
270.05282343
IUPAC Name |
3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Traditional Name |
2-hydroxydaidzein
CAS Registry Number |
7678-85-5
SMILES |
OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI Identifier |
InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
InChI Key |
ZCTNPCRBEWXCGP-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Phenylpropanoids and polyketides
Sub Class |
Isoflavonoids
Direct Parent |
Isoflavones
Alternative Parents |
Hydroxyisoflavonoids
Chromones
Resorcinols
Pyranones and derivatives
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Benzene and substituted derivatives
Heteroaromatic compounds
Oxacyclic compounds
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
Substituents |
Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound
Molecliar Framework |
Aromatic heteropolycyclic compounds
External Descriptors |
hydroxyisoflavone (CHEBI:27479 )
isoflavones (C02495 )
Isoflavonoids (C02495 )
Isoflavonoids (LMPK12050083 )
a small moleclie (2-HYDROXYDAIDZEIN )
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Not Available
Application |
Nutrient
Cellliar locations |
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting Point275 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.12 mg/mLALOGPS
logP3ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.68 m3·mol-1ChemAxon
Polarizability26.55 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-00di-0090000000-cc88b59834f822cb223aView in MoNA
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00di-0090000000-6a639c80709bf971ff91View in MoNA
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0f79-5970000000-1642d00d54ce7bfb88baView in MoNA
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-0090000000-29e3069cfce08c6b9bf1View in MoNA
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-014i-0090000000-c19af9a6981284c6817cView in MoNA
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-014r-5950000000-bcdb864e1925ff1ff08aView in MoNA
Biological Properties |
Cellliar Locations |
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000442
KNApSAcK ID |
C00009383
Chemspider ID |
4444153
KEGG Compound ID |
C02495
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29372
Metagene Link |
HMDB29372
METLIN ID |
Not Available
PubChem Compound |
5280520
PDB ID |
Not Available
ChEBI ID |
27479
Product: Verubecestat
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 17485206