Showing Compound (S)-dihydrodaidzein (FDB030168)

Record Information

Version

1.0

Creation date

2015-05-07 18:44:33 UTC

Update date

2019-11-26 03:21:37 UTC

Primary ID

FDB030168

Secondary Accession Numbers

FDB023752

Chemical Information

FooDB Name

(S)-dihydrodaidzein

Description

Dihydrodaidzein, also known as 7,4'-dihydroxyisoflavanone, is a member of the class of compounds known as isoflavanones. Isoflavanones are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Thus, dihydrodaidzein is considered to be a flavonoid lipid molecule. Dihydrodaidzein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrodaidzein can be found primarily in blood and urine. Within the cell, dihydrodaidzein is primarily located in the membrane (predicted from logP). Moreover, dihydrodaidzein is found to be associated with ileostomy.

CAS Number

17238-05-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.38	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.7 m³·mol⁻¹	ChemAxon
Polarizability	25.76 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

C15H12O4

IUPAC name

7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

InChI Identifier

InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2

InChI Key

JHYXBPPMXZIHKG-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

Average Molecular Weight

256.2534

Monoisotopic Molecular Weight

256.073558872

Classification

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavanol
Isoflavanone
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavanone (CHEBI:75842 )
Isoflavonoids (LMPK12050447 )
an isoflavone (CPD-12609 )

Ontology

Physiological effect

Health effect:

Health condition:

Ileostomy

Disposition

Source:

Endogenous

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dihydrodaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-2790000000-5c32d81fea587727221d	Spectrum
Predicted GC-MS	Dihydrodaidzein, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-7936000000-b483e2a442556fb427d9	Spectrum
Predicted GC-MS	Dihydrodaidzein, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 17V, positive	splash10-03di-0900000000-f3ddb99bf79f26ab077e	2020-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 17V, positive	splash10-03k9-0900000000-790a36fdcf35d00b97de	2020-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-baed821bce01fea923c6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-2fcebdf6ef2c3dc568ff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-7920000000-9009639f6e531f9f33d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-82e226df9342cd67d796	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-99d6d002cfbacfc07cf1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0j7r-1980000000-ce78cc93955eeefee01f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-5103dee7bd918c7b6c9e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0970000000-a12e6d9523183e1efc4a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ts-6910000000-83db00f15de1477dcc4f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-b46e3a63d530434294a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0590000000-dc00d36993e2435d676f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-5920000000-4238c2fb09b7ca171b68	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (S)-dihydrodaidzein (FDB030168)

Structure for FDB030168 ((S)-dihydrodaidzein)