2'-Hydroxydaidzein
precursor
Showing entry for 2'-Hydroxydaidzein
Identification
- PhytoHub ID
- PHUB001358
- Name
- 2'-Hydroxydaidzein
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 270.24
- Monoisotopic Mass
- 270.052823422
- Chemical Formula
- C15H10O5
- IUPAC Name
- 3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
- InChI Key
- ZCTNPCRBEWXCGP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H
- SMILES
OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
- Structure
Structure for 2'-Hydroxydaidzein
Calculated Properties
- Solubility (ALOGPS)
- 1.22e-01 g/l
- LogS (ALOGPS)
- -3.35
- LogP (ALOGPS)
- 3.00
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 71.6829
- Polarizability
- 26.55423675198029
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.33753710016622
- pKa (strongest acidic)
- 6.469292865925954
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 27479
- PubChem
- 5280520
- Chemistry Dashboard
- DTXSID10227589
- KNApSAcK
- C00009383
- MetaboLights
- MTBLC27479
- FooDB (Compounds)
- FDB000442
- PeakForestCompound
- 000824
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
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", "Resorcinols"]
- External Descriptor Annotations
- ["Isoflavonoids", "a small molecule", "hydroxyisoflavone", "isoflavones"]
- 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", "Resorcinol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,1.73044407);(94.04131312,3.95825163);(95.04913772,1.65798698);(120.020578,4.420086632);(121.0284026,4.360242055);(122.0362272,0.9471646916);(133.0284026,1.533550094);(134.0362272,2.772967592);(135.0440518,2.024835217);(136.0154921,1.196037877);(148.0154921,2.278161637);(149.0233167,1.50875146);(150.0311413,2.141369289);(151.0389659,1.581574486);(199.0389659,1.620607081);(200.0467905,0.8924861733);(213.0546151,0.869700962);(226.0260554,2.056827915);(228.0417046,2.167899999);(240.0417046,10.53124775);(241.0450901,1.678834935);(241.0495292,7.919634189);(242.0209695,1.455283002);(242.0529175,1.263693656);(242.0573538,18.55688449);(243.0607448,2.963806726);(244.0366187,0.9314497901);(254.0209695,1.331628564);(255.0287941,1.510413769);(270.0522679,10.36314211);(271.0556584,1.775035174) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.688238174);(73.04679982,9.429872651);(113.0417139,1.004929412);(115.0573631,1.334943204);(149.0417139,1.071185081);(165.036628,1.396122909);(165.0730123,1.641787454);(181.0679264,2.414674152);(209.0628405,2.033346999);(263.091801,1.306905848);(278.1152748,0.8635623956);(279.0867151,1.238655596);(279.1230994,1.031813928);(369.0972784,0.9598096764);(372.1207522,0.8930441583);(384.1207522,1.366685131);(385.1285768,2.249660691);(399.1078417,3.965432193);(400.1100719,1.310464054);(412.1156663,0.9421394853);(413.1234909,3.701542244);(414.1257615,1.265801216);(414.1313155,3.129217712);(415.1335879,1.070555197);(415.1391401,1.820563768);(443.1524514,1.119680316);(458.1759252,1.555602206);(470.1395409,0.9723156259);(471.1473655,5.645494023);(472.1493741,2.347894064);(473.1477092,1.085253072) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (94.04131312,2.326846091);(95.04913772,0.8868664944);(120.020578,2.292807956);(121.0284026,2.739852275);(122.0362272,1.250399212);(133.0284026,1.393528118);(134.0362272,2.519779644);(135.0440518,1.839956074);(136.0154921,1.086832714);(148.0154921,1.454030078);(149.0233167,0.9260715253);(150.0311413,1.11680444);(151.0389659,0.7994401573);(199.0389659,1.078723731);(200.0467905,0.8109970337);(216.0417046,1.30306151);(226.0260554,1.652470216);(228.0417046,2.113728118);(229.0495292,1.093677073);(240.0417046,6.537775508);(241.0450901,1.042217046);(241.0495292,6.769146707);(242.0209695,1.266590879);(242.0529175,1.080116524);(242.0573538,12.4027463);(243.0607448,1.980900561);(244.0366187,0.8005840008);(254.0209695,1.154754872);(255.0287941,1.282270746);(270.0522679,10.41616597);(271.0556584,1.784117286) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (94.04131312,2.326846091);(95.04913772,0.8868664944);(120.020578,2.292807956);(121.0284026,2.739852275);(122.0362272,1.250399212);(133.0284026,1.393528118);(134.0362272,2.519779644);(135.0440518,1.839956074);(136.0154921,1.086832714);(148.0154921,1.454030078);(149.0233167,0.9260715253);(150.0311413,1.11680444);(151.0389659,0.7994401573);(199.0389659,1.078723731);(200.0467905,0.8109970337);(216.0417046,1.30306151);(226.0260554,1.652470216);(228.0417046,2.113728118);(229.0495292,1.093677073);(240.0417046,6.537775508);(241.0450901,1.042217046);(241.0495292,6.769146707);(242.0209695,1.266590879);(242.0529175,1.080116524);(242.0573538,12.4027463);(243.0607448,1.980900561);(244.0366187,0.8005840008);(254.0209695,1.154754872);(255.0287941,1.282270746);(270.0522679,10.41616597);(271.0556584,1.784117286) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.1335104468);(45.03403978,0.0135134887);(51.0234751,0.0040141323);(67.01838972,0.0028288781);(68.99765427,0.0230340276);(69.03403978,0.1201758311);(71.01330434,0.035970129);(85.0289544,0.0143868986);(92.99765427,0.0080693629);(95.01330434,0.0213557569);(117.0340398,0.0026548007);(121.0289544,0.0051458606);(123.0446045,0.0004621935);(135.0446045,0.198883113);(137.023869,0.7006747372);(149.023869,0.0072481176);(151.0395191,0.0364593502);(163.0395191,0.0046755191);(177.0551691,0.0225020877);(185.0602545,0.0008593235);(187.0395191,0.0975211653);(201.0551691,0.0446451677);(203.0344337,0.014686093);(203.0708192,0.0112078136);(211.0395191,0.0123689274);(227.0344337,0.206462957);(229.0500838,0.3369405786);(245.0449984,0.1749908016);(253.0500838,2.155895683);(255.0293483,0.490625579);(271.0606485,95.09823118) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0172965408);(43.01838972,0.1894262307);(45.03403978,0.5115571821);(51.0234751,0.0567203619);(67.01838972,0.1302071165);(68.99765427,0.3694757959);(69.03403978,0.4911066555);(71.01330434,0.3373669625);(85.0289544,0.1633786639);(92.99765427,0.072940745);(95.01330434,0.3012614465);(121.0289544,0.0659477471);(123.0446045,0.0291020942);(135.0446045,0.4086999245);(137.023869,1.19593486);(149.023869,0.0555142045);(151.0395191,0.1869261122);(163.0395191,0.0155935451);(177.0551691,1.042085486);(185.0602545,0.063264549);(187.0395191,1.194674619);(201.0551691,0.2684848516);(203.0344337,0.3246163672);(203.0708192,0.5211676275);(211.0395191,0.1276567422);(227.0344337,1.953678789);(229.0500838,1.540750407);(245.0449984,0.9404069808);(253.0500838,4.108960767);(255.0293483,0.3711284047);(271.0606485,82.94466822) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.98021611);(51.0234751,5.093482619);(55.01838972,0.7164985055);(65.03912516,1.249544689);(67.01838972,2.175086449);(68.99765427,1.176040123);(69.03403978,2.93813616);(71.01330434,0.7375602363);(91.01838972,1.419123882);(92.99765427,1.416774548);(93.03403978,1.030378375);(95.01330434,4.51915461);(117.0340398,4.635819821);(121.0289544,3.355021588);(133.0289544,1.504651956);(135.0446045,5.11940678);(137.023869,19.25452338);(149.023869,0.9311469795);(151.0395191,1.955882786);(163.0395191,0.9747735936);(185.0602545,0.5733400092);(187.0395191,3.020685359);(201.0551691,2.522791495);(203.0344337,1.018709388);(211.0395191,6.172306543);(227.0344337,4.090652158);(229.0500838,3.732412658);(245.0449984,1.241282491);(253.0500838,9.900194894);(255.0293483,0.5892621222);(271.0606485,4.955139691) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1489558615);(41.00273965,0.3412734591);(43.01838972,0.1266973739);(63.0234751,0.0012660815);(65.00273965,0.0006181306);(67.01838972,0.0542724335);(79.01838972,0.0018326355);(83.01330434,0.0747387757);(91.01838972,0.0004730351);(92.99765427,0.009119425);(107.0133043,0.0004459808);(115.0183897,0.0005297778);(119.0133043,0.0022295619);(133.0289544,0.2642395803);(135.008219,0.6403481967);(147.008219,0.0740929846);(149.023869,0.1968904345);(161.023869,0.0078679004);(175.0395191,0.0165390812);(183.0446045,0.0037861764);(185.023869,0.0815565218);(199.0395191,0.7459361944);(201.0187836,0.0780775609);(201.0551691,0.0812650977);(209.023869,0.0024331051);(225.0187836,0.1960058528);(227.0344337,0.378550175);(243.0293483,0.5103468419);(251.0344337,0.7673789375);(253.0136983,0.0566566165);(269.0449984,95.13557621) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.1323749647);(41.00273965,0.341435714);(43.01838972,0.0697472612);(49.00782503,0.0068781862);(65.00273965,0.0214156499);(67.01838972,0.3028088547);(83.01330434,0.1335959409);(91.01838972,0.0210130333);(92.99765427,0.0228476127);(119.0133043,0.2999264606);(121.0289544,0.2122884354);(133.0289544,0.6967809265);(135.008219,1.73630087);(147.008219,0.0246795363);(149.023869,0.130157444);(161.023869,0.2760552994);(175.0395191,0.0499980561);(183.0446045,0.0091262755);(185.023869,0.4097216008);(197.023869,0.0081726103);(199.0395191,0.7364083096);(201.0187836,0.3314769556);(201.0551691,0.1380282789);(209.023869,0.0352573203);(213.0187836,0.0107477282);(225.0187836,1.018872456);(227.0344337,3.208674107);(243.0293483,1.271679852);(251.0344337,1.791864142);(253.0136983,0.1414881538);(269.0449984,86.41017797) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.880711465);(49.00782503,1.110681731);(63.0234751,2.69714531);(65.00273965,5.302242109);(67.01838972,3.362145171);(79.01838972,0.9780950542);(83.01330434,1.122355722);(89.00273965,1.042591317);(91.01838972,2.605155695);(92.99765427,2.923007741);(119.0133043,4.661281844);(121.0289544,1.41486359);(133.0289544,6.822441115);(135.008219,13.67155861);(147.008219,0.8953637189);(149.023869,1.161588474);(157.0289544,1.23992378);(159.008219,1.218535533);(161.023869,2.401071794);(169.0289544,2.87351815);(185.023869,1.306435129);(199.0395191,7.338983432);(201.0187836,6.10301331);(201.0551691,1.281858926);(209.023869,0.8014518405);(225.0187836,3.193494454);(227.0344337,6.916207757);(243.0293483,1.696027507);(251.0344337,2.070743061);(253.0136983,0.9790023798);(269.0449984,6.928504274) | |
| 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) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(241.05063,10.18);(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 | (41.00329,15.32);(93.03459,13.33);(93.03459,13.33);(93.03459,13.33);(143.01385,12.42);(157.0295,20.04);(157.0295,20.04);(185.02442,46.92);(185.02442,46.92);(185.02442,46.92);(185.02442,46.92);(185.02442,46.92);(185.02442,46.92);(197.02442,11.23);(197.02442,11.23);(197.02442,11.23);(197.02442,11.23);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(199.04007,100.0);(213.05572,10.56);(213.05572,10.56);(213.05572,10.56);(223.04007,23.65);(223.04007,23.65);(225.01933,28.34);(225.01933,28.34);(225.01933,28.34);(225.01933,28.34);(225.01933,28.34);(225.01933,28.34);(225.01933,28.34);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(227.03498,45.64);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21);(241.05063,52.21) | |
| 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) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | 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) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (93.03349,17.72);(93.03349,17.72);(95.04914,30.57);(95.04914,30.57);(95.04914,30.57);(95.04914,30.57);(105.03349,22.0);(105.03349,22.0);(105.03349,22.0);(121.02841,40.47);(121.02841,40.47);(121.02841,40.47);(121.02841,40.47);(121.02841,40.47);(121.02841,40.47);(123.04406,41.52);(123.04406,41.52);(133.02841,28.45);(133.02841,28.45);(133.02841,28.45);(133.02841,28.45);(133.02841,28.45);(133.02841,28.45);(135.04406,18.73);(135.04406,18.73);(135.04406,18.73);(135.04406,18.73);(137.02332,19.02);(137.02332,19.02);(137.02332,19.02);(137.02332,19.02);(137.02332,19.02);(149.02332,70.98);(149.02332,70.98);(149.02332,70.98);(149.02332,70.98);(175.03897,100.0);(175.03897,100.0);(175.03897,100.0);(177.01824,38.91);(199.03897,38.64);(199.03897,38.64);(199.03897,38.64);(199.03897,38.64);(199.03897,38.64);(199.03897,38.64);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(201.05462,70.52);(211.03897,14.58);(211.03897,14.58);(211.03897,14.58);(215.07027,22.06);(215.07027,22.06);(215.07027,22.06);(215.07027,22.06);(215.07027,22.06);(215.07027,22.06);(215.07027,22.06);(225.01824,18.43);(225.01824,18.43);(225.01824,18.43);(225.05462,68.82);(225.05462,68.82);(225.05462,68.82);(225.05462,68.82);(225.05462,68.82);(225.05462,68.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(229.04954,36.82);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(241.04954,50.24);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6);(243.06519,67.6) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broad bean | Pulses and beans | Show | ||
| Chickpea | Pulses and beans | Show | ||
| Common bean | Pulses and beans | Show | ||
| Common pea | Pulses and beans | Show | ||
| Lentils | Pulses and beans | Show | ||
| Soy bean | Soy and soy products | Show | ||
| Soy milk | Soy and soy products | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available