Lunularin (Compound)

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ID	2454
Name	Lunularin
Synonyms	3-(4-Hydroxyphenethyl)phenol; 3,4'-Dihydroxybibenzyl; 3,4'-Ethylenebisphenol
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002454 (Lunularin) 3D Structure for EE002454 (Lunularin) 181511 -OEChem-10131909313D 30 31 0 0 0 0 0 0 0999 V2000 -4.8518 1.9307 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 0.1896 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -0.1792 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -0.0888 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -0.2745 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -0.0152 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 0.8872 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 1.2245 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -1.1864 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -1.5223 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1033 0.7987 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 1.2930 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -1.1178 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.6109 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 0.1218 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 -0.4502 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 0.6921 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -1.0469 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.7847 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -0.9513 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 1.8618 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 2.1440 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -2.1585 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 -2.4314 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 2.2650 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -2.0336 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -2.5834 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 -0.5329 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 1.6833 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 1.1236 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 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 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181511 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 3 7 4 9 8 6 1 5 10 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 0.14 30 0.45 4 0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 6 5 7 10 11 14 16 rings 6 6 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 18 > <PUBCHEM_CONFORMER_ID> 0002C50700000002 > <PUBCHEM_MMFF94_ENERGY> 39.7509 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18407759223090461829 10366900 7 14189573035565537766 11315181 36 18113900497907003180 11370993 70 18412262843670910143 117890 112 18343019952192033985 12107183 9 17761492491446510530 12500047 106 18341609338913688931 12507557 5 18202002148443149736 128620 24 15698005136475724405 13167823 11 18409728482195551611 13675066 3 17894640235903477729 14004511 7 17967818245175024211 15196674 1 18410857663456934174 15375358 24 18412830183012089358 15788980 27 18407762551115018922 17834072 33 18410857702517847852 18186145 218 17676483960419517875 19489759 90 18411979174176264715 200 152 18131913771256457355 20279233 1 18341341045101887006 20300324 65 18343018917774542699 20645477 56 18408606933807744733 20645477 70 18201442428658796846 21065198 57 18410294726446553934 21267235 1 18337963366898439019 21709351 56 18410852191990508916 22485316 2 18409729551774049746 23402539 116 18410851062345615893 23402655 69 18411420609431886406 23557571 272 18343026601033373821 23559900 14 18272370815654338902 26918003 58 18412262852471269730 300161 21 18411413994855241843 351380 180 18411136935221105424 3545911 37 18412829083589761993 42 15 18333732424880094814 4214541 1 18410293609987152565 5104073 3 18410013238532136331 542803 24 17603308158840230948 573450 72 18334568049390751459 633830 44 17385729109691313467 67856867 119 18264488558470867308 69090 78 18408885152619145707 7495541 125 17488742422986110907 77779 3 18410576201417976863 9709674 26 18411709797933263375 9971528 1 17894631461559696452 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 12.36 1.59 0.7 2.97 0.09 0 1.32 0.31 -1.06 -0.04 0.02 -0.02 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.929 > <PUBCHEM_SHAPE_VOLUME> 176.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Stilbenes
CAS number	37116-80-6
PubChem ID	181511
ChEBI ID	6568
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	4-[2-(3-hydroxyphenyl)ethyl]phenol
Traditional IUPAC Name	lunularin
Formula	C14H14O2
InChI	InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
InChI Key	ILEYXPCRQKRNIJ-UHFFFAOYSA-N
Molecular weight	214.264
Exact mass	214.099379691
SMILES	OC1=CC=C(CCC2=CC=CC(O)=C2)C=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Stilbenes
Sub Class	Not Available
Direct Parent	Stilbenes
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives

Publications with Lunularin

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 Lunularin 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 Lunularin 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 Lunularin 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 Lunularin 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 Lunularin 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