PhytoHub: Showing entry for 8-Hydroxydaidzein

8-Hydroxydaidzein

Identification

PhytoHub ID

PHUB002121

Name

8-Hydroxydaidzein

Systematic Name

7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one

Synonyms

Not Available

CAS Number

75187-63-2

Average Mass

270.24

Monoisotopic Mass

270.052823422

Chemical Formula

C₁₅H₁₀O₅

IUPAC Name

7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

InChI Key

BMZFZTMWBCFKSS-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H

SMILES

OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.29e-01 g/l
LogS (ALOGPS): -3.32
LogP (ALOGPS): 3.09
Hydrogen Acceptors: 5
Hydrogen Donors: 3
Rotatable Bond Count: 1
Polar Surface Area: 86.99000000000001
Refractivity: 71.68290000000002
Polarizability: 26.668581019521618
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.390418760554791
pKa (strongest acidic): 6.7007541937492885
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0033860

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Daidzein	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical
Daidzin	Polyphenols	Flavonoids	Isoflavones	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Isoflavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Isoflav-2-enes
Direct Parent Name: Isoflavones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["Isoflavonoids"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(94.04131312,1.006575108);(105.0334885,1.164948581);(106.0413131,0.8437765895);(108.020578,1.890306264);(109.0284026,0.8874280533);(110.0362272,0.8508093151);(117.0334885,0.9403574942);(118.0413131,1.700355759);(119.0491377,1.241608474);(124.0154921,2.873406303);(125.0233167,1.664834951);(132.020578,1.078772798);(134.0362272,1.132888126);(135.0440518,0.822149879);(136.0154921,1.070735129);(137.0233167,0.9569865944);(210.0311413,0.7843690765);(212.0467905,1.067824856);(238.0260554,3.309198667);(239.03388,3.721829895);(240.0417046,4.947972606);(241.0450901,0.788779209);(241.0495292,5.652295679);(242.0209695,0.8544061267);(242.0529175,0.9019065806);(242.0573538,8.184989549);(243.0607448,1.307262924);(252.0417046,0.9535672602);(255.0287941,0.8797831395);(270.0522679,5.496250345);(271.0556584,0.9414169546)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,8.900202765);(115.0573631,1.09525918);(127.0573631,1.705044549);(190.0808369,0.9333833984);(191.0886615,1.678783485);(207.0835756,1.535469538);(237.0761518,0.9838145172);(253.0710659,1.41921298);(268.0945397,0.931046314);(269.1023643,1.245327505);(281.06598,0.8948900051);(285.0941389,2.204409683);(297.0972784,0.9148657976);(345.0972784,0.9772420349);(384.1207522,1.773208039);(385.1285768,3.545580051);(386.1308084,1.171449287);(399.1078417,1.116872826);(412.1156663,0.9031624494);(413.1234909,3.548406591);(414.1257615,1.213434045);(414.1313155,4.091846246);(415.1335879,1.399885744);(415.1391401,1.745245643);(443.1524514,1.375737141);(458.1759252,2.004594469);(459.1779365,0.8338377582);(470.1395409,0.9320901797);(471.1473655,5.120330607);(472.1493741,2.129484823);(473.1477092,0.9842990706)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(94.04131312,1.006575108);(105.0334885,1.164948581);(106.0413131,0.8437765895);(108.020578,1.890306264);(109.0284026,0.8874280533);(110.0362272,0.8508093151);(117.0334885,0.9403574942);(118.0413131,1.700355759);(119.0491377,1.241608474);(124.0154921,2.873406303);(125.0233167,1.664834951);(132.020578,1.078772798);(134.0362272,1.132888126);(135.0440518,0.822149879);(136.0154921,1.070735129);(137.0233167,0.9569865944);(210.0311413,0.7843690765);(212.0467905,1.067824856);(238.0260554,3.309198667);(239.03388,3.721829895);(240.0417046,4.947972606);(241.0450901,0.788779209);(241.0495292,5.652295679);(242.0209695,0.8544061267);(242.0529175,0.9019065806);(242.0573538,8.184989549);(243.0607448,1.307262924);(252.0417046,0.9535672602);(255.0287941,0.8797831395);(270.0522679,5.496250345);(271.0556584,0.9414169546)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.090662489);(57.03403978,0.1028329985);(69.03403978,0.0707307924);(79.01838972,0.0599001889);(81.03403978,0.098632629);(95.04968984,2.496475788);(109.0289544,0.0641656096);(119.0496898,0.1899359736);(121.0653399,0.0773315793);(135.0446045,0.0436247787);(139.0395191,0.0248406126);(151.0031336,0.222100026);(153.0187836,0.6572167658);(163.0395191,0.0305596498);(177.0187836,1.664667893);(191.0344337,0.1375691456);(201.0187836,0.1495912338);(203.0344337,0.0937410814);(213.0551691,0.0375871193);(215.0344337,0.0564582998);(217.0500838,0.1511984278);(227.0344337,0.1251187237);(229.0500838,0.1627388665);(239.0344337,0.2826203954);(241.0136983,0.0575460455);(241.0500838,1.330081515);(243.0293483,0.1514979842);(245.0449984,0.1545469852);(253.0500838,2.926757627);(255.0293483,0.2657191925);(271.0606485,88.02354958)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,0.342551685);(51.0234751,0.8165496051);(56.99765427,0.4969107758);(59.01330434,0.3280479417);(65.03912516,0.3697406528);(79.01838972,0.4008611937);(81.03403978,0.3413232962);(83.01330434,0.2854284772);(95.04968984,6.152814535);(109.0289544,0.2935260459);(119.0496898,0.3846851314);(139.0395191,0.5048114223);(151.0031336,0.5468321649);(153.0187836,0.9266766981);(163.0395191,0.225363583);(177.0187836,2.541702924);(191.0344337,0.5262790951);(201.0187836,0.6234678422);(203.0344337,0.3611192991);(213.0551691,1.06961608);(215.0344337,0.8929070763);(215.0708192,0.5737970795);(217.0500838,1.011702648);(227.0344337,2.254634817);(229.0500838,2.703540949);(239.0344337,0.9173381877);(241.0500838,8.803965635);(243.0293483,0.4318415008);(245.0449984,0.5702010936);(253.0500838,4.462552428);(271.0606485,59.83921014)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,6.593031388);(53.03912516,1.791909919);(65.03912516,10.25024284);(79.01838972,3.589112252);(89.03912516,2.462033905);(92.99765427,3.62229717);(95.01330434,2.270322332);(95.04968984,9.555624296);(97.0289544,1.397640266);(103.0183897,1.37107691);(103.0547752,2.236170785);(109.0289544,3.118247307);(119.0496898,4.510885752);(121.0289544,1.621424905);(133.0289544,3.632416392);(135.0446045,2.368201694);(151.0031336,3.369409141);(153.0187836,3.814377692);(163.0395191,1.569272985);(177.0187836,3.355348087);(183.0446045,2.183259025);(197.0602545,2.927745749);(201.0187836,1.747566063);(211.0395191,1.563388021);(213.0551691,2.010688203);(217.0500838,1.393258892);(223.0395191,1.523818316);(227.0344337,1.462728961);(239.0344337,1.753386342);(241.0500838,3.971379908);(253.0500838,6.9637345)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0716014723);(53.00273965,0.0710527741);(67.01838972,0.0485006391);(93.03403978,0.4127473689);(107.0133043,0.1353734097);(117.0340398,0.2645143462);(119.0496898,0.0263103745);(131.0133043,0.0904611359);(133.0289544,0.1403179484);(137.023869,0.1650896762);(148.9874835,0.1225798244);(151.0031336,0.6226052991);(161.023869,0.1265177375);(175.0031336,0.6404942641);(187.0395191,0.060256792);(199.0031336,0.0067422553);(201.0187836,0.027491055);(211.0395191,0.4078040278);(213.0187836,0.0141008218);(213.0551691,0.0668228459);(215.0344337,0.0677797834);(225.0187836,0.0158039201);(227.0344337,0.2884638338);(237.0187836,0.084300972);(238.9980482,0.0066755801);(239.0344337,0.5977645787);(241.0136983,0.0120744509);(243.0293483,0.2700665372);(251.0344337,1.152772303);(253.0136983,0.0233317237);(269.0449984,93.95958225)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.0908144201);(53.00273965,0.0824918266);(67.01838972,0.0806317517);(93.03403978,5.805643738);(107.0133043,1.250097883);(117.0340398,0.6105288706);(119.0496898,0.0717549816);(131.0133043,0.0990529493);(133.0289544,0.0986594137);(135.008219,0.4042638284);(137.023869,0.8669016668);(148.9874835,0.1433881493);(151.0031336,1.346063964);(161.023869,0.2229155699);(175.0031336,4.702192479);(187.0395191,0.1089171934);(201.0187836,0.1310349149);(211.0395191,2.59110131);(213.0187836,0.1000418275);(213.0551691,0.6352713533);(215.0344337,0.3237018838);(225.0187836,0.2812155518);(227.0344337,1.574289502);(237.0187836,0.8343464427);(238.9980482,0.0666069132);(239.0344337,6.396741831);(241.0136983,0.1594499697);(243.0293483,0.6563111726);(251.0344337,2.427716099);(253.0136983,0.1777711739);(269.0449984,67.66008137)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.998861527);(49.00782503,1.667032507);(51.0234751,1.307239758);(63.0234751,2.725768505);(65.00273965,1.437123729);(67.01838972,1.017063945);(77.00273965,1.146917541);(80.99765427,2.213738093);(92.99765427,1.182337793);(93.03403978,20.93684986);(95.01330434,1.596486753);(101.0391252,0.8346770622);(107.0133043,11.81307967);(117.0340398,6.836259159);(119.0133043,1.395043419);(119.0496898,1.505158941);(131.0133043,2.682662315);(133.0289544,1.338886161);(135.008219,5.327335127);(137.023869,1.947215617);(151.0031336,2.430309087);(161.023869,3.49544668);(175.0031336,3.708194241);(181.0289544,0.8791854399);(183.0446045,1.143785392);(211.0395191,2.157915258);(227.0344337,1.445301782);(239.0344337,8.597323719);(243.0293483,0.9390546225);(251.0344337,2.318931267);(269.0449984,1.974815035)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(241.04954,8.51);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(65.03858,11.61);(75.02293,14.99);(77.03858,28.45);(89.03858,11.6);(91.05423,22.15);(101.03858,13.01);(105.03349,66.12);(105.03349,66.12);(107.04914,22.2);(107.04914,22.2);(109.02841,46.3);(109.02841,46.3);(109.02841,46.3);(117.03349,19.88);(117.03349,19.88);(117.03349,19.88);(117.03349,19.88);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(125.02332,27.99);(125.02332,27.99);(125.02332,27.99);(125.02332,27.99);(137.02332,12.91);(137.02332,12.91);(137.02332,12.91);(137.02332,12.91);(137.02332,12.91);(137.02332,12.91);(189.05462,53.37);(189.05462,53.37);(191.03389,11.61);(191.07027,11.36);(211.03897,20.72);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(213.05462,76.27);(225.01824,10.06);(225.05462,11.23);(225.05462,11.23);(225.05462,11.23);(225.05462,11.23);(225.05462,11.23);(225.05462,11.23);(225.05462,11.23);(227.03389,18.9);(227.03389,18.9);(227.03389,18.9);(227.03389,18.9);(227.03389,18.9);(227.03389,18.9);(229.04954,12.86);(229.04954,12.86);(229.04954,12.86);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(239.03389,11.79);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(241.04954,51.12);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(243.06519,20.92);(253.04954,11.74);(253.04954,11.74);(253.04954,11.74);(253.04954,11.74);(253.04954,11.74);(253.04954,11.74)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(187.04007,5.1);(187.04007,5.1);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(213.05572,4.3);(238.9986,5.31);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(241.05063,5.71);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(89.03967,11.95);(105.03459,78.88);(105.03459,78.88);(107.01385,91.39);(107.01385,91.39);(107.01385,91.39);(107.01385,91.39);(109.0295,58.55);(109.0295,58.55);(117.03459,100.0);(117.03459,100.0);(119.05024,10.1);(119.05024,10.1);(119.05024,10.1);(119.05024,10.1);(123.00877,14.61);(123.00877,14.61);(187.04007,20.75);(187.04007,20.75);(199.00368,10.56);(199.00368,10.56);(201.01933,16.65);(201.01933,16.65);(201.01933,16.65);(201.01933,16.65);(201.01933,16.65);(201.01933,16.65);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(211.04007,78.38);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(213.05572,13.47);(225.01933,13.46);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(239.03498,15.54);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64);(241.05063,9.64)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Daidzein	Red clover	Pulses and beans	Publications	Show
Daidzein	Soy bean	Soy and soy products		Show
Daidzein	Soy milk	Soy and soy products		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Daidzein		8-Hydroxydaidzein	human	plasma	host metabolism	8h-12h	<20 nmol/L	Not Available	C₁₅H₁₀O₅	270.052823422		Publications
	Daidzin		8-Hydroxydaidzein	human	plasma	host metabolism	8h-12h	<20 nmol/L	Not Available	C₁₅H₁₀O₅	270.052823422		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for 8-Hydroxydaidzein