precursor

Showing entry for Gingerenone A

Identification

PhytoHub ID
PHUB000615
Name
Gingerenone A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.418
Monoisotopic Mass
356.162373873
Chemical Formula
C21H24O5
IUPAC Name
(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
InChI Key
FWDXZNKYDTXGOT-GQCTYLIASA-N
InChI Identifier
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
SMILES
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.60e-03 g/l
LogS (ALOGPS)
-5.00
LogP (ALOGPS)
4.24
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
9
Polar Surface Area
75.99000000000001
Refractivity
102.0241
Polarizability
39.644172546884604
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.333693246420182
pKa (strongest acidic)
9.778192319167099
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diarylheptanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Linear diarylheptanoids
Direct Parent Name
Linear diarylheptanoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Shogaols"]
External Descriptor Annotations
["diarylheptanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Linear 1,7-diphenylheptane skeleton", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Shogaol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.378134518);(39.02292522,2.453064909);(41.03857442,2.51533108);(107.0491377,1.253697123);(123.0440518,1.246481674);(124.0518764,0.8558438884);(135.0440518,2.191085131);(136.0518764,0.8422891482);(137.059701,3.724209244);(151.0753502,2.792226435);(163.0753502,1.557464651);(173.059701,1.137402429);(175.0753502,2.089516603);(176.0831748,0.9984262474);(177.0909994,6.340072492);(178.098824,1.811149656);(179.0702643,3.775409779);(179.1066486,1.090342752);(203.0702643,1.149146259);(204.0780889,0.8068339386);(205.0859135,5.175982001);(206.0937381,1.159218504);(217.0859135,2.013772527);(219.1015627,4.135702939);(326.151249,1.220761735);(327.1590736,0.803492962);(328.1668982,0.8326674175);(339.1590736,1.073835184);(340.1305139,0.8684518948);(341.1383385,2.586812138);(356.1618123,1.203997051)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,6.090202573);(89.04171392,0.6517151968);(115.0573631,1.348313016);(137.059701,0.6544860875);(179.0886615,0.6813951123);(205.0859135,1.061565817);(209.0992248,2.546611709);(233.0992248,0.7395462287);(235.114874,3.677290955);(236.1173143,0.7345588542);(247.114874,1.542656304);(248.1226986,0.6451636331);(249.1305232,1.840337426);(250.1383478,0.9747997956);(251.1097881,1.282662);(275.1097881,0.8471066713);(277.1254373,4.569125329);(278.1279777,1.018084358);(289.1254373,1.405461086);(291.1410865,2.719475003);(427.1935115,2.00888606);(428.196325,0.6545221958);(428.2013361,2.101852493);(429.2041512,0.68512724);(429.2091607,0.9679564551);(457.222472,0.6605186899);(470.2302966,0.6819842402);(484.2095615,1.026127343);(485.2173861,12.85907977);(486.2198266,5.14023391);(487.218773,1.969093232)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.378134518);(39.02292522,2.453064909);(41.03857442,2.51533108);(107.0491377,1.253697123);(123.0440518,1.246481674);(124.0518764,0.8558438884);(135.0440518,2.191085131);(136.0518764,0.8422891482);(137.059701,3.724209244);(151.0753502,2.792226435);(163.0753502,1.557464651);(173.059701,1.137402429);(175.0753502,2.089516603);(176.0831748,0.9984262474);(177.0909994,6.340072492);(178.098824,1.811149656);(179.0702643,3.775409779);(179.1066486,1.090342752);(203.0702643,1.149146259);(204.0780889,0.8068339386);(205.0859135,5.175982001);(206.0937381,1.159218504);(217.0859135,2.013772527);(219.1015627,4.135702939);(326.151249,1.220761735);(327.1590736,0.803492962);(328.1668982,0.8326674175);(339.1590736,1.073835184);(340.1305139,0.8684518948);(341.1383385,2.586812138);(356.1618123,1.203997051)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(125.0602545,0.6547838729);(137.0602545,1.965384095);(139.0759046,0.5664332968);(151.0759046,0.7918383423);(161.0602545,0.8764072025);(163.0759046,2.421678095);(165.0915547,2.119586482);(173.0602545,0.8485566878);(175.0759046,0.5843544812);(177.0551691,0.4900434319);(177.0915547,1.55059162);(179.0708192,1.068136785);(179.1072047,0.5234692341);(191.0708192,0.9782463617);(193.0864693,1.048388734);(201.0551691,0.6283869479);(201.0915547,0.4991733001);(203.0708192,0.7774890854);(205.0864693,2.422487224);(217.0864693,0.7533908553);(219.1021193,2.703238464);(221.1177694,0.7519766215);(229.0864693,0.6375055419);(231.1021193,0.9669282108);(233.1177694,3.15851553);(325.1439842,2.528425253);(327.1596342,0.9620039566);(327.1596342,1.051834923);(339.1596342,10.57716736);(341.1388988,0.6667511338);(357.1701989,54.42682687)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(131.0496898,1.626310865);(137.0602545,7.225563062);(149.0602545,1.175868481);(151.0759046,2.800423437);(161.0602545,5.180506546);(163.0759046,6.877110188);(165.0915547,2.648889516);(173.0602545,1.796071285);(175.0759046,1.465236735);(177.0915547,3.673176137);(179.0708192,2.752722389);(179.1072047,1.746990856);(187.0759046,1.848490707);(191.0708192,1.157540909);(201.0551691,1.846370119);(201.0915547,2.689884921);(203.0708192,2.300478156);(205.0864693,5.837973487);(215.0708192,1.640266516);(215.1072047,1.103835766);(217.0864693,1.775400443);(219.1021193,5.022774944);(221.1177694,1.163456951);(229.0864693,1.372698914);(231.1021193,2.260737751);(233.1177694,5.021060424);(313.1439842,1.31450007);(325.1439842,3.779231735);(327.1596342,5.998486807);(339.1596342,4.794653078);(357.1701989,10.10328881)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,4.407108298);(51.0234751,3.064448881);(53.03912516,2.365291433);(67.01838972,1.848984469);(75.0234751,1.96645928);(101.0391252,2.501193354);(107.0496898,2.147430825);(137.0602545,14.06017998);(149.0602545,4.186798366);(151.0759046,7.976381607);(161.0602545,2.401463914);(163.0759046,3.465999618);(173.0602545,2.825475312);(175.0759046,2.243578747);(177.0915547,2.876164718);(197.0602545,1.88677625);(201.0915547,2.664368748);(203.1072047,2.186375708);(229.0864693,1.945947214);(231.1021193,3.512828503);(243.1021193,1.786435823);(255.1021193,4.362189998);(265.1228548,2.510100596);(267.1021193,1.759656927);(269.1177694,1.746349268);(281.1177694,2.923619181);(285.1490695,2.604140932);(325.1439842,2.987687466);(327.1596342,2.117339239);(339.1596342,3.068402084);(341.1388988,3.600823266)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(31.01838972,0.2457299833);(41.00273965,0.1225827779);(55.01838972,0.2426232109);(97.0289544,0.1710597985);(123.0446045,0.132224104);(161.0602545,0.4732287845);(163.0395191,0.2767697399);(163.0759046,0.1687517218);(173.023869,0.1414904557);(175.0759046,0.4275034197);(177.0551691,2.234556007);(177.0915547,4.421944298);(179.0708192,2.528834023);(181.0864693,0.1543933975);(189.0551691,0.1852931637);(191.0708192,0.2751262455);(193.0864693,0.3350626834);(203.0708192,1.341428076);(205.0864693,1.040667936);(217.0864693,0.7563891739);(219.1021193,2.639011488);(283.1334195,0.1194667678);(299.1283341,0.2867876602);(313.1439842,0.2502008041);(323.1283341,0.7474255792);(325.1439842,0.3190089897);(325.1439842,0.4759591998);(329.1388988,0.2836418455);(337.1439842,3.322359239);(339.1232487,1.77979695);(355.1545488,74.10068247)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(161.0602545,3.518763477);(163.0395191,1.167661897);(163.0759046,1.092182384);(175.0395191,0.6506324052);(175.0759046,1.594087948);(177.0551691,5.021249212);(177.0915547,6.920637057);(179.0708192,1.766373789);(187.0759046,0.6832604718);(189.0551691,1.253236338);(191.0708192,0.9077456617);(193.0864693,0.9538864131);(203.0708192,5.784054372);(205.0864693,1.147545683);(213.0551691,0.6744769902);(215.0708192,0.7073713357);(217.0864693,2.847082454);(219.1021193,7.247241085);(267.1021193,0.6010802261);(281.1177694,1.430355583);(283.1334195,0.9636724426);(297.112684,1.111233702);(299.1283341,1.19702253);(309.112684,2.302388031);(311.1283341,1.22287918);(313.1439842,2.138130547);(323.1283341,2.807859711);(325.1439842,1.851457958);(337.1439842,2.512850656);(339.1232487,11.27443252);(355.1545488,26.64914794)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.062643412);(55.01838972,1.590072128);(145.0653399,2.677789193);(147.0446045,1.389209132);(161.0602545,4.226591262);(163.0395191,1.862465079);(163.0759046,1.312956041);(173.0602545,2.760052468);(175.0759046,4.79348384);(177.0551691,2.125771832);(177.0915547,1.637140933);(187.0759046,4.487944078);(189.0551691,3.027501272);(201.0551691,2.387855706);(203.0708192,10.12457796);(215.0708192,5.178586701);(217.0864693,9.152379602);(219.1021193,2.424596538);(267.1021193,3.519114973);(281.1177694,1.36290437);(295.097034,1.402792326);(295.1334195,1.528513672);(297.112684,3.654895272);(299.1283341,3.461338529);(309.112684,1.44840336);(309.112684,8.410425221);(311.1283341,1.831899772);(323.0919486,1.470437301);(323.1283341,1.439531155);(337.1439842,2.550570064);(339.1232487,3.697556812)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.05971,6.39);(137.05971,6.39);(137.05971,6.39);(137.05971,6.39);(137.05971,6.39);(137.05971,6.39);(151.07536,2.75);(151.07536,2.75);(151.07536,2.75);(151.07536,2.75);(151.07536,2.75);(151.07536,2.75);(153.09101,6.22);(153.09101,6.22);(153.09101,6.22);(153.09101,6.22);(153.09101,6.22);(153.09101,6.22);(153.09101,6.22);(163.07536,4.24);(163.07536,4.24);(163.07536,4.24);(163.07536,4.24);(227.07027,2.69);(227.07027,2.69);(233.11722,8.34);(233.11722,8.34);(325.14344,18.23);(325.14344,18.23);(325.14344,18.23);(325.14344,18.23);(325.14344,18.23);(325.14344,18.23);(325.14344,18.23);(339.15909,8.8);(339.15909,8.8);(339.15909,8.8);(339.15909,8.8);(339.15909,8.8);(339.15909,8.8);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0);(357.16965,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(81.03349,7.74);(81.03349,7.74);(95.04914,5.53);(95.04914,5.53);(95.04914,5.53);(105.03349,9.53);(105.03349,9.53);(109.06479,12.94);(109.06479,12.94);(119.04914,9.51);(121.06479,7.32);(121.06479,7.32);(121.06479,7.32);(135.08044,5.65);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,4.45);(139.07536,4.45);(139.07536,4.45);(139.07536,4.45);(139.07536,4.45);(139.07536,4.45);(139.07536,4.45);(151.07536,10.28);(151.07536,10.28);(151.07536,10.28);(151.07536,10.28);(151.07536,10.28);(151.07536,10.28);(153.09101,11.92);(153.09101,11.92);(153.09101,11.92);(153.09101,11.92);(153.09101,11.92);(153.09101,11.92);(153.09101,11.92);(163.07536,6.46);(163.07536,6.46);(163.07536,6.46);(163.07536,6.46);(167.10666,5.48);(167.10666,5.48);(167.10666,5.48);(185.05971,4.78);(185.05971,4.78);(185.05971,4.78);(187.07536,6.25);(187.07536,6.25);(187.07536,6.25);(203.10666,5.53);(203.10666,5.53);(203.10666,5.53);(205.08592,10.53);(205.08592,10.53);(219.10157,5.0);(219.10157,5.0);(219.10157,5.0);(219.10157,5.0);(219.10157,5.0);(221.11722,7.29);(221.11722,7.29);(221.11722,7.29);(221.11722,7.29);(221.11722,7.29);(269.11722,13.34);(269.11722,13.34);(269.11722,13.34);(269.11722,13.34);(271.13287,4.67);(271.13287,4.67);(271.13287,4.67);(271.13287,4.67);(273.14852,7.83);(273.14852,7.83);(285.14852,11.27);(285.14852,11.27);(299.12779,12.09);(299.12779,12.09);(299.12779,12.09);(299.12779,12.09);(303.15909,6.38);(303.15909,6.38);(303.15909,6.38);(325.14344,20.58);(325.14344,20.58);(325.14344,20.58);(325.14344,20.58);(325.14344,20.58);(325.14344,20.58);(325.14344,20.58);(327.15909,5.08);(327.15909,5.08);(327.15909,5.08);(327.15909,5.08);(329.17474,7.53);(329.17474,7.53);(329.17474,7.53);(329.17474,7.53);(339.15909,33.22);(339.15909,33.22);(339.15909,33.22);(339.15909,33.22);(339.15909,33.22);(339.15909,33.22);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23);(357.16965,39.23)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(65.03858,6.61);(65.03858,6.61);(69.03349,7.59);(79.05423,25.51);(81.06988,19.85);(83.04914,5.69);(83.04914,5.69);(83.04914,5.69);(119.04914,9.07);(121.06479,14.38);(121.06479,14.38);(121.06479,14.38);(123.08044,10.06);(135.04406,11.06);(135.04406,11.06);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,10.79);(139.07536,10.79);(139.07536,10.79);(139.07536,10.79);(139.07536,10.79);(139.07536,10.79);(139.07536,10.79);(147.04406,8.61);(147.08044,8.76);(151.07536,28.75);(151.07536,28.75);(151.07536,28.75);(151.07536,28.75);(151.07536,28.75);(151.07536,28.75);(153.09101,14.62);(153.09101,14.62);(153.09101,14.62);(153.09101,14.62);(153.09101,14.62);(153.09101,14.62);(153.09101,14.62);(157.12231,7.62);(157.12231,7.62);(157.12231,7.62);(157.12231,7.62);(173.02332,5.96);(185.05971,9.28);(185.05971,9.28);(185.05971,9.28);(187.07536,8.4);(187.07536,8.4);(187.07536,8.4);(189.09101,9.64);(189.09101,9.64);(189.09101,9.64);(189.09101,9.64);(191.10666,6.56);(191.10666,6.56);(199.07536,7.43);(201.09101,7.67);(203.10666,14.68);(203.10666,14.68);(203.10666,14.68);(267.10157,12.31);(267.10157,12.31);(267.10157,12.31);(269.11722,15.92);(269.11722,15.92);(269.11722,15.92);(269.11722,15.92);(271.13287,11.02);(271.13287,11.02);(271.13287,11.02);(271.13287,11.02);(283.13287,10.08);(283.13287,10.08);(285.14852,23.64);(285.14852,23.64);(303.15909,6.2);(303.15909,6.2);(303.15909,6.2)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(219.10267,22.27);(219.10267,22.27);(219.10267,22.27);(219.10267,22.27);(219.10267,22.27);(337.14453,13.92);(337.14453,13.92);(337.14453,13.92);(337.14453,13.92);(337.14453,13.92);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0);(355.1551,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(83.05024,8.66);(97.06589,7.16);(105.03459,18.05);(105.03459,18.05);(121.0295,54.08);(123.04515,27.36);(123.04515,27.36);(123.04515,27.36);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(137.0608,51.25);(137.0608,51.25);(137.0608,51.25);(137.0608,51.25);(139.07645,12.65);(139.07645,12.65);(149.0608,8.21);(149.0608,8.21);(151.07645,7.73);(161.0608,9.91);(161.0608,9.91);(161.0608,9.91);(187.07645,15.31);(187.07645,15.31);(201.0921,12.12);(201.0921,12.12);(203.07137,47.33);(203.07137,47.33);(203.07137,47.33);(203.07137,47.33);(205.08702,12.87);(205.08702,12.87);(205.08702,12.87);(205.08702,12.87);(217.08702,18.29);(217.08702,18.29);(217.08702,18.29);(219.10267,56.15);(219.10267,56.15);(219.10267,56.15);(219.10267,56.15);(219.10267,56.15);(323.12888,11.63);(323.12888,11.63);(323.12888,11.63);(337.14453,14.39);(337.14453,14.39);(337.14453,14.39);(337.14453,14.39);(337.14453,14.39);(339.1238,16.37);(339.1238,16.37);(339.1238,16.37);(339.1238,16.37);(353.13945,26.28);(353.13945,26.28);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09);(355.1551,63.09)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(65.00329,11.06);(67.01894,14.66);(67.01894,14.66);(81.03459,38.14);(81.03459,38.14);(83.05024,25.44);(105.03459,17.86);(105.03459,17.86);(107.01385,14.74);(107.05024,12.01);(107.05024,12.01);(121.0295,48.89);(123.04515,16.77);(123.04515,16.77);(123.04515,16.77);(133.0295,17.77);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(135.04515,100.0);(137.0608,29.7);(137.0608,29.7);(137.0608,29.7);(137.0608,29.7);(147.04515,23.55);(147.04515,23.55);(147.04515,23.55);(149.0608,14.93);(149.0608,14.93);(189.05572,17.91);(189.05572,17.91);(189.05572,17.91);(191.07137,18.37);(191.07137,18.37);(191.07137,18.37);(193.08702,10.93);(193.08702,10.93);(197.02442,12.01);(197.02442,12.01);(199.04007,11.9);(199.04007,11.9);(199.04007,11.9);(199.04007,11.9);(201.05572,29.6);(201.05572,29.6);(201.05572,29.6);(201.05572,29.6);(203.07137,70.76);(203.07137,70.76);(203.07137,70.76);(203.07137,70.76);(205.08702,19.31);(205.08702,19.31);(205.08702,19.31);(205.08702,19.31);(219.10267,10.2);(219.10267,10.2);(219.10267,10.2);(219.10267,10.2);(219.10267,10.2);(257.11832,23.47);(257.11832,23.47);(259.13397,14.8);(259.13397,14.8);(269.11832,13.06);(269.11832,13.06);(269.11832,13.06);(269.11832,13.06);(283.13397,12.77);(283.13397,12.77);(283.13397,12.77);(283.13397,12.77);(285.11323,9.97);(285.11323,9.97);(323.0925,13.78);(353.13945,77.9);(353.13945,77.9)

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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