precursor

Showing entry for Sayanedine

Identification

PhytoHub ID
PHUB000232
Name
Sayanedine
Systematic Name
4'-Hydroxy-3',7-dimethoxyflavone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.294
Monoisotopic Mass
298.084123551
Chemical Formula
C17H14O5
IUPAC Name
3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
InChI Key
JSDXTLJPMLRQOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.19e-02 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
3.47
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
64.99000000000001
Refractivity
80.64750000000001
Polarizability
30.834655925562977
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.502711415347027
pKa (strongest acidic)
9.443992428443641
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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
O-methylated isoflavonoids
Direct Parent Name
7-O-methylisoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "3'-O-methylisoflavones", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Isoflavonoids", "isoflavones", "methoxyisoflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3p-methoxyisoflavone", "7-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(106.0413131,5.313680177);(107.0491377,3.665800953);(108.0569623,3.330735497);(122.0362272,4.862653131);(123.0440518,4.379165787);(134.0362272,2.578795119);(135.0440518,2.574592907);(136.0518764,2.302137692);(147.0440518,1.444162259);(148.0518764,2.70424549);(149.0233167,1.437848705);(149.059701,1.665964745);(162.0311413,1.720973332);(163.0389659,1.772263295);(164.0467905,2.410783116);(165.0546151,1.4342971);(240.0417046,1.519418826);(242.0573538,1.943123466);(254.0573538,2.72164301);(255.0651784,2.829081097);(266.0573538,2.678298828);(267.0651784,2.641661404);(268.073003,8.341788276);(269.0763944,1.521563458);(269.0808276,6.246671483);(270.0886522,10.79156874);(271.0920483,1.971647621);(282.0522679,2.484709586);(283.0600925,4.250417504);(297.0757417,1.463607913);(298.0835663,4.996699478)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,5.733848294);(106.0413131,1.289120685);(107.0491377,1.165385972);(108.0569623,0.8324606045);(122.0362272,0.8843682582);(123.0440518,1.00961253);(134.0362272,1.392305168);(135.0440518,1.805625686);(136.0518764,1.42143172);(137.059701,1.260609859);(151.0389659,1.259429069);(205.0679264,1.523769094);(221.0628405,1.010072727);(221.0992248,1.142847246);(236.0863143,0.8713429642);(269.0808276,0.9157572143);(297.0757417,1.9041509);(298.0835663,1.992273649);(299.0913909,0.9174940931);(314.0968776,0.8643874429);(325.089053,1.198049969);(326.0968776,1.279375861);(327.1047022,4.683944619);(328.1073474,1.201313878);(340.1125268,1.751086188);(341.1203514,1.099023128);(342.128176,2.976629209);(354.0917917,1.414292292);(355.0996163,5.684187174);(356.1022934,1.523610252);(370.1230901,1.21319068)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(106.0413131,2.088492881);(107.0491377,2.106286796);(108.0569623,1.055974674);(122.0362272,3.689517275);(123.0440518,2.040113824);(134.0362272,2.352988752);(135.0440518,3.511786668);(136.0518764,1.654362864);(137.059701,0.8929060093);(138.0675256,0.8172422075);(147.0440518,0.9475892423);(148.0518764,2.269754261);(149.059701,1.531374648);(150.0311413,0.7994738157);(163.0389659,1.563744858);(164.0467905,1.355654068);(240.0417046,0.8568135292);(242.0573538,1.203299968);(254.0573538,1.712933627);(255.0651784,2.992858767);(266.0573538,1.210827138);(267.0651784,1.318806036);(268.073003,6.196624893);(269.0763944,1.130280186);(269.0808276,4.263532215);(270.0886522,7.921492757);(271.0920483,1.447277288);(282.0522679,1.456130667);(283.0600925,2.940736603);(297.0757417,0.8519664282);(298.0835663,2.743873384)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.0018903407);(55.01838972,0.0708264712);(57.03403978,0.3641867005);(59.04968984,0.0097041035);(73.0289544,0.0640536156);(81.03403978,0.0044999575);(99.04460446,0.0790221219);(119.0496898,0.0013743048);(121.0289544,0.0026386302);(149.0602545,0.1984108782);(151.0395191,0.688450921);(163.0395191,0.0071876243);(201.0551691,0.1755388832);(211.0395191,0.0017149935);(213.0551691,0.0029584884);(227.0344337,0.0015839949);(227.0708192,0.022396693);(229.0500838,0.00636488);(239.0708192,0.0502647509);(241.0500838,0.063923142);(243.0657338,0.3833684667);(245.0813839,0.2080718261);(253.0500838,0.0612724392);(257.0449984,0.0010746538);(257.0813839,0.1423603577);(269.0813839,2.706489665);(271.0606485,0.053782818);(273.0762985,0.0450520842);(273.0762985,0.1581874765);(283.0606485,0.4762182572);(299.0919486,93.94713046)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.0682971531);(51.0234751,0.0627018812);(55.01838972,0.1346471157);(57.03403978,0.2482703406);(59.04968984,0.5696354792);(73.0289544,0.0598540027);(81.03403978,0.1184880687);(99.04460446,0.2650991304);(109.0289544,0.0140698248);(119.0496898,0.0346438741);(137.0602545,0.0239058673);(149.0602545,0.3828259553);(151.0395191,1.140328866);(163.0395191,0.051584264);(201.0551691,1.106954788);(211.0395191,0.0169367285);(213.0551691,0.0423279784);(227.0708192,0.3950766094);(229.0500838,0.0221298218);(239.0708192,1.811112123);(241.0500838,0.4168677286);(243.0657338,0.6316175586);(245.0813839,0.459721032);(253.0500838,0.2400233374);(257.0813839,0.754131029);(269.0813839,11.51780181);(271.0606485,0.2472920561);(273.0762985,0.2025126901);(273.0762985,0.4008455192);(283.0606485,1.1568914);(299.0919486,77.40340597)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,6.615588778);(57.03403978,1.482187243);(67.01838972,1.218419403);(77.03912516,1.443315558);(81.03403978,1.051263549);(83.04968984,0.7365201372);(95.01330434,0.9871948216);(109.0289544,2.119880262);(119.0496898,1.981723934);(121.0289544,3.199700992);(133.0289544,2.449222742);(145.0289544,1.430634792);(149.0602545,4.64548461);(151.0395191,10.68966493);(163.0395191,1.052618844);(171.0446045,3.114707073);(197.0602545,1.244358574);(201.0551691,3.808581672);(211.0395191,1.018992359);(213.0551691,2.370470157);(227.0344337,3.76653618);(227.0708192,4.781593545);(239.0708192,5.791076308);(241.0500838,0.8913410817);(243.0657338,6.379147098);(253.0500838,9.229270623);(257.0449984,0.9533050956);(269.0813839,7.452554712);(273.0762985,0.8091676914);(283.0606485,4.359452905);(299.0919486,2.926024329)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0661524697);(29.00273965,0.0284018719);(41.00273965,0.0791601034);(53.00273965,0.0171057259);(55.01838972,0.1160836701);(57.03403978,0.1421481349);(71.01330434,0.0428456387);(97.0289544,0.1996471696);(119.0133043,0.0025132251);(131.0133043,0.0022335552);(147.0446045,0.264862944);(149.023869,0.6342629011);(161.023869,0.0740158148);(175.0395191,0.0020070706);(199.0395191,0.012066025);(213.0551691,0.0039219658);(225.0551691,0.0737702815);(237.0551691,0.0282969209);(239.0344337,0.0062268249);(241.0500838,0.074955723);(243.0657338,0.0464133875);(251.0344337,0.1081014917);(255.0293483,0.0035679246);(255.0657338,0.1466182415);(267.0657338,0.1877052327);(267.0657338,1.291814042);(269.0449984,0.0262983133);(271.0606485,0.1692835474);(271.0606485,0.4216730092);(281.0449984,0.9703654547);(297.0762985,94.75748132)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.1826646822);(29.00273965,0.0529621765);(41.00273965,0.1791896944);(53.00273965,0.1197265526);(55.01838972,0.0907114428);(57.03403978,0.0301512153);(97.0289544,0.1379742081);(119.0133043,0.062423309);(131.0133043,0.0395193477);(135.0446045,0.1473245148);(147.0446045,0.5689987713);(149.023869,1.504072067);(175.0395191,0.1427113965);(199.0395191,0.1666361487);(211.0395191,0.0958881679);(225.0187836,0.1454525274);(225.0551691,1.118765866);(237.0551691,0.4495135854);(239.0344337,0.9470735254);(241.0500838,2.024611682);(243.0657338,0.1254323968);(251.0344337,2.226415666);(255.0293483,0.0947228413);(255.0657338,1.854442383);(267.0657338,0.3517016457);(267.0657338,5.042939611);(269.0449984,0.3306068531);(271.0606485,0.4612919075);(271.0606485,0.8749260815);(281.0449984,11.30936672);(297.0762985,69.12178302)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.888873439);(53.00273965,0.8410606307);(55.01838972,8.11166345);(65.00273965,0.744950349);(75.0234751,0.906352097);(81.03403978,0.7138012988);(92.99765427,0.6479635962);(105.0340398,0.6618788269);(107.0133043,0.6099314278);(117.0340398,1.502252891);(119.0133043,1.887168752);(131.0133043,2.704523523);(147.0446045,2.964705108);(149.023869,8.451448182);(169.0289544,1.0085243);(175.0395191,1.766321482);(195.0446045,0.8837032282);(199.0395191,2.155689711);(211.0395191,2.186261528);(225.0187836,6.098237395);(225.0551691,4.701894511);(237.0551691,4.45575948);(239.0344337,1.771761046);(241.0500838,3.133177833);(251.0344337,14.49317834);(255.0293483,1.274310297);(255.0657338,1.444243834);(267.0657338,0.9601397723);(267.0657338,5.949076472);(281.0449984,11.74536865);(297.0762985,2.335778547)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(251.03498,6.88);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(267.06628,5.95);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0);(297.07685,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,8.05);(55.01894,12.58);(56.9982,8.13);(133.0295,35.43);(135.04515,7.7);(135.04515,7.7);(135.04515,7.7);(135.04515,7.7);(147.04515,13.38);(147.04515,13.38);(147.04515,13.38);(149.0608,10.02);(149.0608,10.02);(149.0608,10.02);(149.0608,10.02);(149.0608,10.02);(171.04515,8.79);(185.02442,8.84);(185.02442,8.84);(195.04515,10.09);(199.04007,100.0);(199.04007,100.0);(211.04007,13.12);(211.04007,13.12);(211.04007,13.12);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(213.05572,24.64);(225.05572,14.15);(225.05572,14.15);(225.05572,14.15);(225.05572,14.15);(225.05572,14.15);(225.05572,14.15);(227.03498,20.38);(227.03498,20.38);(237.05572,20.87);(237.05572,20.87);(237.05572,20.87);(239.07137,14.79);(239.07137,14.79);(239.07137,14.79);(239.07137,14.79);(239.07137,14.79);(239.07137,14.79);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(241.05063,18.71);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(243.06628,24.64);(251.03498,16.88);(253.05063,34.84);(253.05063,34.84);(253.05063,34.84);(253.05063,34.84);(253.05063,34.84);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12);(267.06628,8.12)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(267.06519,21.9);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(269.08084,8.42);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(271.09649,8.7);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0);(299.0914,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03858,10.13);(105.03349,18.1);(107.04914,23.31);(107.04914,23.31);(109.06479,8.06);(149.05971,15.47);(149.05971,15.47);(151.03897,13.61);(175.03897,9.76);(185.05971,9.24);(185.05971,9.24);(189.05462,7.86);(195.04406,16.08);(197.05971,20.97);(197.05971,20.97);(199.07536,25.99);(199.07536,25.99);(199.07536,25.99);(201.05462,10.83);(201.05462,10.83);(211.03897,10.4);(213.05462,38.33);(213.05462,38.33);(213.05462,38.33);(215.07027,10.43);(215.07027,10.43);(225.05462,32.34);(225.05462,32.34);(225.05462,32.34);(225.05462,32.34);(225.05462,32.34);(225.05462,32.34);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(227.07027,100.0);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(229.08592,9.41);(237.05462,10.03);(237.05462,10.03);(239.03389,7.46);(239.03389,7.46);(239.03389,7.46);(239.07027,28.15);(239.07027,28.15);(239.07027,28.15);(239.07027,28.15);(239.07027,28.15);(243.06519,14.67);(243.06519,14.67);(243.06519,14.67);(243.06519,14.67);(243.06519,14.67);(243.06519,14.67);(253.04954,8.32);(253.04954,8.32);(253.04954,8.32);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(255.06519,31.66);(257.08084,13.18);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(267.06519,15.79);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(269.08084,11.47);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(283.0601,13.76);(297.07575,17.21);(297.07575,17.21)

Food Sources

No food source information available

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

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