Daidzein (Compound)

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ID	4
Name	Daidzein
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000004 (Daidzein) 3D Structure for EE000004 (Daidzein) 5281708 -OEChem-09032120383D 29 31 0 0 0 0 0 0 0999 V2000 1.3932 1.8482 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.9767 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 0.3319 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -0.2120 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.5382 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.3524 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.7889 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -0.8260 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.2056 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.5675 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -1.5780 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.0839 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.1514 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.1189 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0475 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -1.2804 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 0.0114 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.0214 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -0.0750 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 2.4940 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.6183 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 2.1178 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.2162 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1580 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -2.0945 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.0295 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.0886 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.5021 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.2312 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281708 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 -0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 0.09 6 -0.01 7 0.08 8 0.47 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 8 10 rings 6 5 7 11 12 15 16 rings 6 9 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 005097AC00000001 > <PUBCHEM_MMFF94_ENERGY> 57.5514 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17968370256633239680 11287383 113 17022626398614723756 11471102 20 18409729564964653404 11796584 16 16370724812013326466 12107183 9 17053603811471863155 12236239 1 17775567537720803681 12403259 415 18334283284374510229 13140716 1 18194681690836778864 13760787 5 18412263939040051324 13862211 1 18410852136419917954 14386348 63 17894633656034627371 14573314 32 16877939408499587267 15196674 1 18338797797719066156 15788980 27 17167865274551991211 15848702 151 17917437462422305663 1813 80 18270977755722749436 19489759 90 16153425039091981463 200 152 18343861109147672457 20279233 1 17749113283366231387 20645477 70 18335699395316417398 21033648 29 18114727300634338365 21267235 1 18411705349016563998 21641784 216 18042423369285531164 23175994 123 18114186337061532429 23402539 116 17489867137334273476 23536379 177 15913334580866259950 23557571 272 16877938313288254229 23559900 14 16877941590638528986 26918003 58 18259706704854394289 2871803 45 18187928335610082826 33824 294 18335419041632080810 34797466 226 16153721911431886366 34934 24 18410568531287011122 3545911 37 18410856581178176426 4340502 62 16660361480938398138 5104073 3 18266171739232465232 542803 24 17418375791895160137 602551 16 16298395707080156266 69090 78 18413668028300165654 7495541 125 17168435951130641493 77492 1 17703791431576247221 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 11.5 1.43 0.92 2.35 0.08 0.01 0.64 0.19 -1.32 -0.02 1.1 -0.01 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 821.631 > <PUBCHEM_SHAPE_VOLUME> 194.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
CAS number	486-66-8
PubChem ID	5281708
ChEBI ID	28197
FooDB ID	FDB002608
HMDB ID	HMDB0003312

Chemical data

MolDBi data

IUPAC Name	7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional IUPAC Name	daidzein
Formula	C15H10O4
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
InChI Key	ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Molecular weight	254.241
Exact mass	254.057908802
SMILES	OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

ClassyFire Taxonomy

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	Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Daidzein

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Daidzein in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Daidzein with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Daidzein with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Daidzein exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Daidzein exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication