Showing Compound 8-Hydroxydaidzein (FDB012044)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2019-11-26 03:06:03 UTC

Primary ID

FDB012044

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

8-Hydroxydaidzein

Description

8-Hydroxydaidzein 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. Thus, 8-hydroxydaidzein is considered to be a flavonoid. 8-Hydroxydaidzein has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make 8-hydroxydaidzein a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-Hydroxydaidzein.

CAS Number

75187-63-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
4',7,8-Trihydroxyisoflavone	HMDB, MeSH
4'78-Trihydroxyisoflavone	ChEMBL, HMDB
4H-1-Benzopyran-4-one, 7,8-dihydroxy-3-(4-hydroxyphenyl)-	biospider
7,8,4'-Trihydroxyisoflavone	HMDB
7,8-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one	HMDB
7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI	db_source
7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one	HMDB
7,8-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one	HMDB

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.68 m³·mol⁻¹	ChemAxon
Polarizability	26.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H10O5

IUPAC name

7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H

InChI Key

BMZFZTMWBCFKSS-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

Average Molecular Weight

270.2369

Monoisotopic Molecular Weight

270.05282343

Classification

Description

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

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050137 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biofluid and excreta:

Urine

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.67%; H 3.73%; O 29.60%	DFC
Melting Point	Mp 210°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	8-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-0490000000-f750d45a7e040a600f58	Spectrum
Predicted GC-MS	8-Hydroxydaidzein, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3132900000-4eeeec592a177168731f	Spectrum
Predicted GC-MS	8-Hydroxydaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-5efad59f08e4178ef298	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1090000000-afb26d4d2291c07e480f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxs-9740000000-37fac6e953806b0565ab	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-21c0d38cb0290b77517d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-98ebbeb6735ac5d483d6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-7930000000-942bf9b3a8d4d2bcdcef	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-ae6e5e86465295cd0332	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-0dfe0b844ca2083b00a7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdl-2950000000-38d3da8f1fe21643a163	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4e65ba44fc45f7e80f5a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-733eeeabb31c76ef8443	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0930000000-c68f0743ee061c350e4a	2021-09-23	View Spectrum