5-Hydroxyequol (Compound)

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ID	2479
Name	5-Hydroxyequol
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002479 (5-Hydroxyequol) 3D Structure for EE002479 (5-Hydroxyequol) 9795113 -OEChem-12292204383D 33 35 0 1 0 0 0 0 0999 V2000 0.5904 0.6668 1.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 0.5684 -2.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -1.9531 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -2.0389 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.7664 0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4437 1.5870 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 1.8450 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 0.6574 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 0.7440 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 0.2621 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 0.1867 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 1.1217 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -0.5677 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -0.6235 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.6855 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -1.0936 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 0.1862 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.5032 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -1.1263 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 2.7378 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 2.5632 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 1.2468 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 2.7095 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 1.9798 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 2.1403 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.9089 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.9431 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -1.0502 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1952 0.4856 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -2.5223 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 0.1442 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -2.1761 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 -2.8937 -0.5313 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 11 1 0 0 0 0 2 31 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9795113 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 4 1 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.53 5 0.14 6 0.14 7 0.28 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 6 1 5 6 7 8 10 rings 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 18 > <PUBCHEM_CONFORMER_ID> 0095762900000003 > <PUBCHEM_MMFF94_ENERGY> 57.7014 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.551 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18334013857165686315 10618630 7 18413666907118210835 11046707 91 18411696556632758267 11471102 22 15626223481428652312 11543360 7 16732985387984130575 11578080 2 18115566206637490508 11796584 16 18340204072753609095 11961588 58 10954041298254332230 12236239 1 18113905922413904709 12346177 29 18201709640391606037 12363563 72 18131068251236167987 12633257 1 16701726237640876358 12730499 353 13912322361549761465 12824470 246 18410007698050743106 12892183 10 14836411328287178051 13675066 3 16272216271378476985 14115302 16 18336266760295291273 14251764 38 11670412616217809643 14252887 29 16487259850423310126 14386348 63 17418096490082263151 14576447 43 18186524319380593910 15209294 21 12031204210013844954 15342816 4 18411705417034232670 15375358 24 16988273175474754320 15422964 175 17131843018763087420 15527383 91 13901923176199823252 15775835 57 10592041370963598679 16752209 62 18262785286511005693 16945 1 18129390301734291689 17804303 29 18273495689285167193 18186145 218 14996289110552905709 18915474 69 18113901575980964579 19049666 15 16628570068219799908 19422 9 18113624477828947789 19862831 5 16877938317704455733 200 152 17458629960860824664 20291156 8 18334572434425668891 20600515 1 18058448707909791976 20626108 58 18335132111566531367 20905425 154 17986400983722190511 21069387 34 17749678381151583690 21524375 3 8070036561846521209 21713013 43 16008755740401000451 22112679 90 18189347774735608268 22646028 28 18334293162761997195 23184049 59 14836404709426083228 232386 152 18342170076874225485 23402539 116 16879065235993230002 23559900 14 17702397160611709740 23598291 2 17968102988421666773 238 59 15285633304757504979 25 1 14346075261504990632 2748010 2 15121825705200543856 3060560 45 15140952993627782650 3082319 5 17894917329829053693 3323516 105 15430045365510479041 4028521 119 12107789588270663451 465052 167 18263091058292107971 5104073 3 18130229363062343299 568465 68 16630235961616828426 5902787 121 18201718470163962232 633830 44 16008754593502450357 7364860 26 17914052268306067161 77492 1 18114474369930915101 7808743 9 8502364546931292855 81228 2 17058390088540349072 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 8.08 1.92 1.55 3.41 0.1 -0.36 5.54 0.06 0.85 0.25 -1.76 -0.3 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 810.129 > <PUBCHEM_SHAPE_VOLUME> 196.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol
Traditional IUPAC Name	3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol
Formula	C15H14O4
InChI	InChI=1S/C15H14O4/c16-11-3-1-9(2-4-11)10-5-13-14(18)6-12(17)7-15(13)19-8-10/h1-4,6-7,10,16-18H,5,8H2
InChI Key	QUQOSUMQYPIQFW-UHFFFAOYSA-N
Molecular weight	258.273
Exact mass	258.089208931
SMILES	OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Isoflavonoids
Sub Class	Isoflavans
Direct Parent	Isoflavanols
Alternative Parents	Hydroxyisoflavonoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives

Publications with 5-Hydroxyequol

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 5-Hydroxyequol 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 5-Hydroxyequol 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 5-Hydroxyequol 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 5-Hydroxyequol 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 5-Hydroxyequol 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