precursor

Showing entry for Paradol ([6]-)

Identification

PhytoHub ID
PHUB000627
Name
Paradol ([6]-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
278.392
Monoisotopic Mass
278.188194697
Chemical Formula
C17H26O3
IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)decan-3-one
InChI Key
CZNLTCTYLMYLHL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
SMILES
CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.13e-02 g/l
LogS (ALOGPS)
-4.39
LogP (ALOGPS)
4.89
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
10
Polar Surface Area
46.53
Refractivity
81.59369999999998
Polarizability
33.249998919211826
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.890618725191209
pKa (strongest acidic)
9.945876306662475
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Paradols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["Zingiber derived compounds", "ketone", "monomethoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Ether", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Paradol", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,2.138857268);(28.03074982,1.279750763);(29.03857442,2.489710102);(41.03857442,2.246101961);(42.04639902,1.318905221);(43.05422362,2.99039158);(55.05422362,2.221416579);(56.06204822,1.304412108);(57.06987282,2.957535643);(69.06987282,2.24694763);(70.07769742,1.270368859);(71.08552202,3.273244577);(83.08552202,1.745923782);(84.09334662,1.412088209);(85.10117122,3.36112619);(99.11682042,2.513603425);(127.1117345,3.570319054);(135.0440518,2.116849964);(137.059701,6.056390735);(141.1273837,1.205963893);(149.059701,1.752567196);(150.0675256,1.610468532);(151.0753502,7.598235162);(179.0702643,29.50838784);(180.0736702,3.385028881);(220.1093873,1.170681206);(221.1172119,1.348656568);(234.1250365,1.157560291);(235.1328611,1.333541177);(249.1485103,1.22546063);(263.1641595,2.189504976)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.107539709);(28.03074982,0.6626785287);(29.03857442,1.289217771);(41.03857442,1.163072987);(42.04639902,0.6829534284);(43.05422362,1.548479867);(55.05422362,1.150290441);(56.06204822,0.6754486274);(57.06987282,1.531466458);(69.06987282,1.16351089);(70.07769742,0.6578204058);(71.08552202,1.694946362);(73.04679982,2.502617998);(83.08552202,0.9040715085);(84.09334662,0.7312052967);(85.10117122,1.740453081);(99.11682042,2.010620498);(127.1117345,2.575074551);(141.1273837,0.6579530902);(209.0992248,3.703951129);(221.0992248,0.8446731943);(223.114874,3.649661972);(224.11726,0.6881858029);(251.1097881,14.06067268);(252.1122318,2.813967184);(253.1100206,0.8107895771);(277.1798087,0.7963714688);(279.1410865,0.7727118623);(321.1880341,1.112039092);(335.2036833,6.144312653);(336.2063802,1.653398336)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.280046638);(28.03074982,0.7658952687);(29.03857442,1.490022309);(41.03857442,1.344229606);(42.04639902,0.7893281235);(43.05422362,1.78966626);(55.01783932,0.9504586119);(55.05422362,1.329456091);(56.06204822,0.7806543982);(57.06987282,1.770002895);(69.03348852,0.6954007678);(69.06987282,1.344735716);(70.07769742,0.7602804598);(71.08552202,1.958945919);(83.08552202,1.044886866);(84.09334662,0.8450955523);(85.10117122,2.011540622);(99.11682042,2.323788474);(127.1117345,3.0172933);(135.0440518,1.266875878);(137.059701,3.624581553);(141.1273837,0.7217358771);(149.059701,1.099099557);(150.0675256,0.847426949);(151.0753502,4.749058492);(179.0702643,19.54731432);(180.0736702,2.242353052);(220.1093873,0.7006201696);(221.1172119,0.7014091802);(235.1328611,0.6935479692);(263.1641595,1.006675315)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.05477522,0.8213433525);(57.07042529,0.8164537057);(71.08607535,0.7920882303);(85.10172542,1.569402764);(99.11737548,2.043719619);(123.08099,0.486406888);(123.1173755,0.4091472975);(125.0602545,0.7142454111);(125.09664,0.5725625555);(127.1122901,1.95316798);(137.0602545,3.142345212);(139.0759046,0.506221727);(141.1279402,1.201676994);(143.1435902,0.4175318119);(151.0759046,2.043871309);(151.1122901,0.3520157422);(153.1279402,0.5190543285);(155.1435902,1.724324169);(179.0708192,1.944937891);(193.0864693,0.6304870843);(195.1021193,0.3222930533);(207.1021193,0.6892377341);(221.1177694,0.6817376703);(235.1334195,0.6764497527);(247.169805,1.467811743);(249.1490695,0.7431939869);(249.185455,1.025576021);(251.1647196,0.7831811294);(261.185455,10.53063745);(263.1647196,0.6643753604);(279.1960197,59.75450202)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,2.135284042);(43.05477522,3.043815414);(55.05477522,1.826100276);(57.07042529,2.670847316);(67.05477522,1.350765885);(69.07042529,1.367977004);(71.08607535,2.313524716);(81.07042529,1.842210329);(83.08607535,2.868123081);(85.10172542,7.565061112);(87.11737548,1.321212842);(99.11737548,6.546152415);(107.0496898,1.857484816);(109.1017254,1.733654623);(123.1173755,2.126003933);(125.09664,1.479480265);(127.1122901,4.929550247);(137.0602545,10.8937982);(139.0759046,1.555033214);(141.1279402,2.36165739);(149.0602545,1.496106305);(151.0759046,5.96576723);(155.1435902,2.632210229);(161.0602545,1.871648448);(179.0708192,5.044948676);(193.0864693,1.362335434);(207.1021193,1.314850114);(247.169805,2.36693134);(249.185455,2.361416538);(261.185455,3.521822331);(279.1960197,10.27422623)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,10.93615794);(43.05477522,11.57082694);(51.0234751,1.873263824);(53.03912516,2.625899485);(55.05477522,6.803503927);(57.07042529,6.029035309);(67.05477522,1.664899824);(69.07042529,2.227204418);(71.08607535,2.897233036);(77.03912516,1.541470293);(79.05477522,1.364761373);(81.07042529,1.968845663);(83.08607535,2.070217186);(85.10172542,2.489894483);(99.11737548,4.227367759);(107.0496898,3.852049027);(119.0496898,1.55470154);(121.0653399,1.582227734);(123.0446045,1.998812605);(123.08099,1.613598545);(125.09664,1.724064959);(125.1330255,1.445382577);(137.0602545,8.846512985);(149.0602545,1.625923124);(151.0759046,4.284408862);(151.1122901,1.65134527);(175.0759046,1.891898781);(177.1279402,2.032548188);(247.169805,1.503629835);(261.185455,1.475513813);(263.1647196,2.626800701)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(31.01838972,0.2548586527);(41.00273965,0.1432376673);(55.01838972,0.2514528485);(83.08607535,0.211655033);(85.10172542,0.7682462787);(97.0289544,0.1774145311);(97.10172542,0.1252129647);(99.11737548,1.269706716);(123.0446045,0.1373637654);(125.09664,1.126667269);(127.1122901,1.071227611);(135.0446045,0.2692685597);(137.0602545,1.01850226);(139.1122901,0.7586712954);(141.1279402,2.909613046);(149.0602545,0.1256070377);(151.0759046,1.136145233);(177.0551691,1.265445597);(179.0708192,1.006445858);(191.0708192,0.5715065689);(193.0864693,1.703019304);(195.1021193,0.1202450277);(221.1541549,0.1487207945);(235.169805,0.1287104114);(245.1541549,0.3947031023);(247.169805,0.4260235927);(249.1490695,0.2630588074);(251.1647196,0.1470894549);(259.169805,3.101430405);(261.1490695,1.116609201);(277.1803697,77.85214111)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.7697398197);(57.03403978,1.662877725);(85.10172542,1.51230889);(99.11737548,4.307676997);(121.0289544,1.415115547);(125.09664,2.562762556);(127.1122901,1.394928203);(133.0653399,0.6959870915);(135.0446045,1.834352827);(135.08099,0.6959870915);(137.0602545,2.604326091);(137.09664,0.7448844607);(139.1122901,3.114702584);(141.1279402,10.95085908);(149.0602545,0.7287343488);(151.0759046,2.664071782);(163.0395191,0.6968565834);(177.0551691,4.805412665);(179.0708192,1.363781136);(191.0708192,2.674437833);(193.0864693,5.306475402);(197.1177694,0.9093174524);(199.1334195,0.7533512356);(201.1490695,0.7533512356);(203.1435902,0.7926291643);(235.169805,1.0955988);(245.1541549,1.719954451);(247.169805,1.505142276);(259.169805,2.22340771);(261.1490695,6.989448501);(277.1803697,30.75152046)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,7.947065144);(43.01838972,1.183438027);(55.01838972,1.451624579);(57.03403978,12.23150298);(59.04968984,1.260880261);(85.10172542,1.576201847);(97.10172542,1.602704074);(99.11737548,3.297487339);(119.0496898,1.407803965);(121.0289544,2.419511574);(123.08099,1.198109734);(123.1173755,1.369803955);(125.09664,3.215506356);(135.0446045,2.797585694);(137.09664,5.962007029);(139.1122901,11.07824901);(141.1279402,4.343001039);(147.0446045,1.503941249);(149.0602545,3.666184522);(151.0759046,2.159518168);(161.0602545,2.664809573);(163.0395191,2.075871664);(175.0395191,1.529673395);(177.0551691,7.055776046);(179.0708192,1.601210746);(191.0708192,2.50742052);(219.1385048,1.562300217);(221.1541549,2.005284119);(231.1385048,1.541768443);(259.169805,2.091437017);(261.1490695,3.692321716)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(277.18092,100.0);(277.18092,100.0);(277.18092,100.0);(277.18092,100.0);(277.18092,100.0);(277.18092,100.0);(277.18092,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,36.78);(43.01894,8.37);(57.03459,22.66);(57.03459,22.66);(57.03459,22.66);(99.11792,5.88);(105.03459,5.41);(105.03459,5.41);(111.08154,4.57);(113.09719,8.39);(121.0295,20.98);(121.10227,13.95);(123.11792,12.82);(125.09719,8.85);(125.09719,8.85);(135.04515,12.89);(135.04515,12.89);(135.04515,12.89);(137.0608,14.0);(137.0608,14.0);(137.0608,14.0);(137.0608,14.0);(139.11284,9.37);(141.12849,100.0);(259.17035,7.75);(259.17035,7.75);(277.18092,34.51);(277.18092,34.51);(277.18092,34.51);(277.18092,34.51);(277.18092,34.51);(277.18092,34.51);(277.18092,34.51)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,76.53);(43.01894,26.93);(55.01894,11.05);(57.03459,100.0);(57.03459,100.0);(57.03459,100.0);(59.05024,9.48);(63.02402,9.63);(65.03967,27.78);(65.03967,27.78);(67.01894,24.39);(67.01894,24.39);(67.05532,17.89);(69.03459,24.11);(71.05024,22.59);(81.03459,28.66);(81.03459,28.66);(81.03459,28.66);(83.05024,31.66);(83.05024,31.66);(83.05024,31.66);(83.05024,31.66);(85.06589,19.84);(93.03459,16.38);(93.03459,16.38);(95.05024,13.02);(95.05024,13.02);(97.06589,16.33);(97.06589,16.33);(99.08154,12.64);(99.08154,12.64);(107.05024,23.57);(107.05024,23.57);(107.05024,23.57);(109.06589,20.17);(109.06589,20.17);(111.08154,30.97);(113.09719,25.47);(119.08662,10.29);(121.0295,91.73);(125.09719,19.24);(125.09719,19.24);(135.04515,41.08);(135.04515,41.08);(135.04515,41.08);(137.0608,47.23);(137.0608,47.23);(137.0608,47.23);(137.0608,47.23);(149.0608,12.48);(149.0608,12.48);(149.0608,12.48);(149.0608,12.48);(149.0608,12.48);(163.04007,13.88);(177.05572,14.46);(177.05572,14.46)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(85.06479,3.49);(85.06479,3.49);(85.06479,3.49);(95.08553,3.84);(105.03349,2.92);(105.03349,2.92);(107.04914,5.21);(107.04914,5.21);(107.04914,5.21);(107.04914,5.21);(107.04914,5.21);(109.06479,10.15);(109.06479,10.15);(109.06479,10.15);(109.06479,10.15);(135.04406,4.64);(135.04406,4.64);(135.04406,4.64);(135.04406,4.64);(137.05971,70.54);(137.05971,70.54);(137.05971,70.54);(137.05971,70.54);(137.05971,70.54);(137.05971,70.54);(137.13248,3.56);(139.07536,16.35);(139.07536,16.35);(139.07536,16.35);(139.07536,16.35);(139.07536,16.35);(139.07536,16.35);(139.07536,16.35);(155.14304,2.98);(261.18491,70.2);(261.18491,70.2);(261.18491,70.2);(261.18491,70.2);(261.18491,70.2);(261.18491,70.2);(279.19547,100.0);(279.19547,100.0);(279.19547,100.0);(279.19547,100.0);(279.19547,100.0);(279.19547,100.0);(279.19547,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(57.03349,7.98);(57.03349,7.98);(57.06988,15.5);(71.04914,12.15);(71.04914,12.15);(81.06988,15.54);(81.06988,15.54);(83.04914,8.55);(83.04914,8.55);(83.04914,8.55);(83.04914,8.55);(93.06988,17.05);(95.08553,39.65);(99.08044,8.18);(99.08044,8.18);(105.03349,8.76);(105.03349,8.76);(107.04914,16.71);(107.04914,16.71);(107.04914,16.71);(107.04914,16.71);(107.04914,16.71);(107.08553,9.39);(109.06479,25.34);(109.06479,25.34);(109.06479,25.34);(109.06479,25.34);(109.10118,8.94);(111.11683,10.62);(119.04914,11.76);(121.06479,9.47);(121.06479,9.47);(121.06479,9.47);(121.06479,9.47);(123.11683,7.83);(125.05971,8.54);(125.05971,8.54);(125.13248,10.36);(135.04406,10.53);(135.04406,10.53);(135.04406,10.53);(135.04406,10.53);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,19.25);(139.07536,19.25);(139.07536,19.25);(139.07536,19.25);(139.07536,19.25);(139.07536,19.25);(139.07536,19.25);(151.07536,20.1);(151.07536,20.1);(151.07536,20.1);(151.07536,20.1);(151.07536,20.1);(151.07536,20.1);(151.07536,20.1);(165.09101,9.06);(175.07536,8.73);(203.14304,9.91);(203.14304,9.91);(203.14304,9.91);(205.15869,10.0);(205.15869,10.0);(205.15869,10.0);(261.18491,67.59);(261.18491,67.59);(261.18491,67.59);(261.18491,67.59);(261.18491,67.59);(261.18491,67.59);(277.17982,16.43);(279.19547,25.84);(279.19547,25.84);(279.19547,25.84);(279.19547,25.84);(279.19547,25.84);(279.19547,25.84);(279.19547,25.84)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784,8.35);(43.05423,18.47);(57.03349,8.01);(57.03349,8.01);(57.06988,28.56);(65.03858,13.57);(65.03858,13.57);(67.05423,6.79);(67.05423,6.79);(71.04914,7.68);(71.04914,7.68);(79.05423,17.02);(79.05423,17.02);(81.06988,15.69);(81.06988,15.69);(83.04914,5.97);(83.04914,5.97);(83.04914,5.97);(83.04914,5.97);(93.06988,12.93);(95.04914,8.71);(95.04914,8.71);(95.04914,8.71);(95.04914,8.71);(95.08553,16.46);(107.04914,13.58);(107.04914,13.58);(107.04914,13.58);(107.04914,13.58);(107.04914,13.58);(109.06479,21.78);(109.06479,21.78);(109.06479,21.78);(109.06479,21.78);(119.04914,23.7);(121.06479,45.28);(121.06479,45.28);(121.06479,45.28);(121.06479,45.28);(121.10118,8.7);(123.04406,6.9);(123.04406,6.9);(123.08044,7.62);(123.08044,7.62);(123.08044,7.62);(123.08044,7.62);(133.06479,6.23);(135.04406,8.47);(135.04406,8.47);(135.04406,8.47);(135.04406,8.47);(135.08044,11.54);(135.08044,11.54);(137.05971,63.17);(137.05971,63.17);(137.05971,63.17);(137.05971,63.17);(137.05971,63.17);(137.05971,63.17);(139.07536,16.26);(139.07536,16.26);(139.07536,16.26);(139.07536,16.26);(139.07536,16.26);(139.07536,16.26);(139.07536,16.26);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(151.07536,100.0);(163.07536,5.43);(163.07536,5.43);(177.09101,7.16);(177.09101,7.16);(187.13287,9.02);(187.13287,9.02);(187.13287,9.02);(187.13287,9.02);(277.17982,5.03)

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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