O-Desmethylangolensin (Compound)

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ID	17
Name	O-Desmethylangolensin
Synonyms	ODMA
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000017 (O-Desmethylangolensin) 3D Structure for EE000017 (O-Desmethylangolensin) 89472 -OEChem-09032120513D 33 34 0 1 0 0 0 0 0999 V2000 -0.8043 -2.7982 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.2127 -2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 2.4909 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 2.5923 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.6905 0.9609 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7015 -0.5655 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -1.7645 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -3.0177 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.6365 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 0.4602 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 -0.5971 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 -0.3974 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.2094 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.4938 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 0.4363 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 1.4818 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 0.6875 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 1.2944 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 1.5335 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 -1.5337 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 -2.9493 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -3.8184 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -3.3299 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.4789 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -1.3998 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.0449 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 2.3050 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 0.4162 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.8685 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 1.9467 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.8535 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 2.3219 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 2.6066 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 12 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 8 1 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 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> 89472 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 20 25 17 32 36 13 15 7 38 12 40 42 22 10 37 11 9 23 50 33 44 31 24 47 5 4 41 45 3 18 46 19 21 43 49 39 6 28 30 14 35 29 27 34 2 16 8 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 24 0.15 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 0.2 6 -0.14 7 0.42 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 8 hydrophobe 6 6 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> 66 > <PUBCHEM_CONFORMER_ID> 00015D8000000001 > <PUBCHEM_MMFF94_ENERGY> 56.1911 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17682160704625693978 10498660 4 18408887338842148941 10618630 7 9655579599609676376 11370993 144 13119373305944936620 11640471 11 18335125514533584026 12173636 292 18336273456180947823 12202030 40 13973381613441077191 12363563 72 11383839233836752956 12633257 1 15213311849493885693 12788726 201 17975125753882791915 128993 33 18410584958803727772 13134695 92 17682672926741864770 13294875 104 18341887460069295314 13464514 151 18340776974805365318 13693222 7 18334290963643731202 13764800 53 18261962962912866987 13965767 371 17894903010624827940 14123255 52 18335991912485176008 14142880 1 18042405897041279605 14251764 38 17910387622163872384 14955137 171 18051698741639237138 15342168 16 18259705584221676181 15534591 1 18341619234607814879 15775835 57 18339923723153080457 16945 1 18127399270859918394 17134986 127 18338242565605493996 17357990 137 17771349669092818027 17492 54 15686122963443986796 17980427 23 17698404838012311346 1813 80 17619068326696327662 18981168 100 18186813482021794754 19765921 60 18413668019530643043 20291156 8 9799693696748112212 20510252 161 17975135658203697698 20645476 183 18200305512292500743 20671657 1 18335419011261283018 21041028 32 17539405423613221642 21475661 188 17100015322957806869 21524375 3 18408321085958409874 21713013 43 16127813118060815861 21864079 5 18334862722675699676 2255824 54 18192427476603061946 23419403 2 17045772148902956354 23557571 272 17907866445973816150 23558518 356 18335690625167837891 25 1 18336275548104366498 2637199 183 17914918468635480617 350125 39 18334022704450832410 3797600 57 15938984039131424132 474 4 18261387828036921881 5262128 65 16558751243017458288 526903 126 18198898304511745361 6442390 28 18118429395029449987 81228 2 17613736120513556074 8988823 20 13407659791654527949 9981440 41 18267568290640235594 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 6.53 2.92 1.48 0.5 0.95 -0.2 -5.82 -1.29 -0.72 0.22 0.07 0.05 -1.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 795.605 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Metabolite of daidzein.
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Alpha-methyldeoxybenzoin flavonoids
CAS number	21255-69-6
PubChem ID	89472
ChEBI ID	88902
FooDB ID	FDB023387
HMDB ID	HMDB0004629

Chemical data

MolDBi data

IUPAC Name	1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
Traditional IUPAC Name	O-desmethylangolensin
Formula	C15H14O4
InChI	InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3
InChI Key	JDJPNKPFDDUBFV-UHFFFAOYSA-N
Molecular weight	258.2693
Exact mass	258.089208936
SMILES	CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Alpha-methyldeoxybenzoin flavonoids
Sub Class	Not Available
Direct Parent	Alpha-methyldeoxybenzoin flavonoids
Alternative Parents	Stilbenes Alkyl-phenylketones Phenylpropanes Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives

Publications with O-Desmethylangolensin

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 O-Desmethylangolensin 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 O-Desmethylangolensin 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 O-Desmethylangolensin 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 O-Desmethylangolensin 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 O-Desmethylangolensin 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