PhytoHub: Showing entry for Methoxyeugenol

Methoxyeugenol

Identification

PhytoHub ID

PHUB001907

Name

Methoxyeugenol

Systematic Name

Not Available

Synonyms

2,6-Dimethoxychavicol
4-Allylsyringol

CAS Number

6627-88-9

Average Mass

194.23

Monoisotopic Mass

194.094294311

Chemical Formula

C₁₁H₁₄O₃

IUPAC Name

2,6-dimethoxy-4-(prop-2-en-1-yl)phenol

InChI Key

FWMPKHMKIJDEMJ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3

SMILES

COC1=CC(CC=C)=CC(OC)=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.59e+00 g/l
LogS (ALOGPS): -2.09
LogP (ALOGPS): 2.23
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 4
Polar Surface Area: 38.69
Refractivity: 55.2526
Polarizability: 20.656329250449993
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.603104312142213
pKa (strongest acidic): 9.335852773119273
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Miscellaneous phenolic acids

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Phenolic acid metabolites
Metabolite Sub-class: Miscellaneous phenolic acid metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Elemicin	Miscellaneous phytochemicals	Not Available	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Phenoxy compounds"]
External Descriptor Annotations: ["dimethoxybenzene", "phenols", "phenylpropanoid"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.456270618);(27.02292522,7.999013473);(28.03074982,0.9984240395);(29.03857442,1.027958598);(41.03857442,2.274441168);(79.05422362,2.685702922);(107.0491377,1.099329263);(139.0389659,1.246408674);(149.059701,1.619581639);(152.0467905,2.376273277);(153.0546151,11.30254398);(154.0580239,1.040130697);(154.0624397,3.541293128);(155.0702643,1.347917599);(162.0675256,1.414486771);(163.0753502,1.533729199);(164.0467905,1.107853099);(164.0831748,2.432406691);(165.0546151,3.463238715);(165.0909994,1.395536616);(166.0624397,2.846395313);(166.098824,1.442306333);(167.0702643,5.444402485);(168.0780889,2.525685644);(169.0859135,1.371985859);(178.0624397,3.79092424);(179.0702643,10.50653489);(180.0736702,1.205247953);(193.0859135,5.620775016);(194.0937381,11.43792724);(195.0971498,1.445274855)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.148687956);(27.02292522,3.283806393);(41.03857442,1.1282272);(63.02292522,0.837731329);(65.03857442,0.7175129444);(67.05422362,0.722087132);(71.03115062,0.8120154217);(73.04679982,9.542393258);(74.04796012,0.8165066769);(75.02606472,0.7629531109);(79.05422362,1.433366374);(89.04171392,1.027336138);(123.0804361,1.173419167);(165.0909994,1.116508876);(193.0859135,2.765761281);(194.0937381,2.89375391);(195.1015627,1.33264709);(207.0835756,0.7785007619);(209.0992248,0.7427649968);(211.0784897,1.166939223);(221.0992248,0.8822375555);(223.0784897,0.9757262599);(223.114874,0.786484859);(225.0941389,3.01221782);(236.1226986,0.9405381894);(239.1097881,1.99371214);(250.1019635,1.67642351);(251.1097881,9.83301054);(252.1122318,1.967883728);(265.1254373,2.161918726);(266.1332619,2.242928055)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.892418286);(27.02292522,3.621687651);(39.02292522,0.6488067766);(41.03857442,1.888214723);(79.05422362,2.217219097);(107.0491377,0.8611390628);(135.0440518,0.7184377933);(137.059701,1.025022095);(139.0389659,1.014222197);(149.059701,1.407057275);(152.0467905,1.788147472);(153.0546151,5.102408959);(154.0624397,2.946097808);(155.0702643,1.119025584);(162.0675256,1.174290539);(163.0753502,1.273284223);(164.0467905,0.8760390104);(164.0831748,2.019355871);(165.0546151,3.388772676);(165.0909994,1.15855834);(166.0624397,1.989606633);(166.098824,1.197386018);(167.0702643,4.244796785);(168.0780889,1.459202444);(169.0859135,0.9269489778);(178.0624397,2.828337835);(179.0702643,9.001707684);(180.0736702,1.032623017);(193.0859135,1.915888564);(194.0937381,10.09820495);(195.0971498,1.275990081)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.230539737);(33.03403978,0.0442947739);(41.03912516,2.293729233);(51.0234751,0.0414987172);(53.03912516,0.0391915098);(57.03403978,0.1480166309);(61.06533991,0.033174724);(65.03912516,0.0323342364);(73.0289544,0.2250819748);(75.04460446,0.0207959554);(107.0496898,0.0376432602);(109.0653399,0.0426168316);(121.0653399,0.0828558162);(123.08099,0.0377041935);(133.0653399,0.0303415794);(135.0446045,0.0216799639);(137.0602545,0.0512836627);(139.0395191,0.041173369);(139.0759046,0.0267894703);(143.0708192,0.0452735895);(149.0602545,0.0709160085);(153.0551691,0.0602986232);(155.0708192,0.8748463451);(163.0395191,0.0256442958);(163.0759046,1.589044583);(165.0915547,0.7919846377);(167.0708192,1.20005238);(169.0864693,1.336118345);(177.0915547,0.284811413);(179.0708192,7.045810911);(195.1021193,83.19445323)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,1.190034336);(41.03912516,8.419758542);(51.0234751,0.41777855);(53.03912516,0.326775742);(57.03403978,0.7664078702);(59.01330434,0.2010010781);(59.04968984,0.4059054159);(61.06533991,0.2254093893);(65.03912516,1.148573241);(73.0289544,0.403925162);(75.04460446,1.643627045);(91.05477522,0.2487010459);(105.0340398,1.025657271);(107.0496898,0.6502170259);(109.0653399,0.438739123);(121.0653399,1.274676277);(123.08099,0.4430125909);(125.0602545,0.3547914098);(131.0496898,0.3933170631);(133.0653399,0.9371821443);(135.08099,1.491583608);(137.0602545,0.6918509969);(149.0602545,0.9607615659);(155.0708192,1.425924331);(163.0759046,8.574070207);(165.0915547,10.57345802);(167.0708192,1.914981972);(169.0864693,1.193565879);(177.0915547,0.5713701872);(179.0708192,11.40909054);(195.1021193,40.27785236)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.274944432);(41.03912516,16.7424204);(51.0234751,4.698117395);(53.03912516,1.820936121);(65.03912516,9.796947914);(67.05477522,1.244088953);(73.0289544,0.9831762803);(75.0234751,0.7868854732);(77.03912516,0.803558438);(81.03403978,3.070180134);(91.05477522,4.424490633);(107.0496898,6.208752551);(121.0653399,3.098599919);(123.08099,2.096965257);(131.0496898,0.8957674355);(133.0653399,1.872382786);(137.0602545,1.892491172);(139.0395191,3.645680978);(145.0653399,1.294869814);(147.0446045,1.192451076);(147.08099,1.348635149);(149.0602545,7.007079693);(153.0551691,1.259402116);(155.0708192,1.191280888);(163.0395191,2.613078787);(163.0759046,1.975011849);(165.0915547,1.216719225);(167.0708192,2.348121598);(177.0915547,1.365724749);(179.0708192,10.45156741);(195.1021193,1.379671368)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.2616188015);(17.00273965,0.0596520842);(31.01838972,0.2922982095);(39.0234751,0.0252694205);(51.0234751,0.020109918);(55.01838972,0.2719443263);(57.03403978,0.2037573996);(59.04968984,0.0457303595);(77.03912516,0.020654958);(85.0289544,0.0162287143);(103.0183897,0.0091139896);(105.0340398,0.0204153678);(107.0496898,0.3155037326);(119.0496898,0.030986118);(121.0653399,0.1585557762);(133.0653399,0.0156140295);(135.0446045,0.0131744153);(137.023869,0.0147503856);(137.0602545,0.1261074489);(145.0653399,0.0129709774);(147.0446045,0.0331229279);(151.0395191,0.031023356);(153.0551691,0.1530470301);(161.023869,0.0093154463);(161.0602545,0.4550030436);(163.0759046,0.4955962554);(165.0551691,0.0504387278);(167.0708192,0.3276949151);(175.0759046,0.5362712146);(177.0551691,1.843157689);(193.0864693,94.13087296)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.7944565432);(31.01838972,0.3529915519);(41.00273965,0.1087092448);(55.01838972,1.066344171);(57.03403978,0.1939460583);(85.0289544,0.3190413591);(89.03912516,0.656362717);(105.0340398,0.3529889352);(107.0496898,0.2747108246);(119.0496898,7.489270244);(121.0289544,0.1876866527);(121.0653399,3.469746978);(131.0496898,0.2724228356);(133.0289544,0.545907184);(133.0653399,0.607361695);(135.0446045,2.170471124);(137.023869,0.1329831472);(137.0602545,1.509739069);(145.0289544,0.1304252146);(145.0653399,0.174049354);(147.0446045,1.24571583);(151.0395191,0.4547150611);(153.0551691,0.2756763367);(161.023869,0.393902904);(161.0602545,3.164964365);(163.0759046,3.417133554);(165.0551691,0.368110269);(167.0708192,0.8599971759);(175.0759046,1.260799171);(177.0551691,11.01069772);(193.0864693,56.73867271)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(31.01838972,0.8802105858);(55.01838972,7.603526454);(57.03403978,0.8153315757);(63.0234751,1.549334092);(65.03912516,1.224120862);(71.01330434,2.286954495);(75.0234751,0.9448650672);(77.03912516,1.909995488);(89.03912516,5.140600343);(91.01838972,0.7661018676);(91.05477522,2.19652466);(103.0183897,1.832817758);(105.0340398,9.369962192);(107.0496898,2.772438144);(119.0496898,4.080768472);(121.0289544,2.111326022);(121.0653399,7.076878763);(131.0496898,3.157104545);(133.0289544,0.7592282323);(133.0653399,3.548240374);(135.0446045,0.7547862498);(137.023869,2.160890456);(137.0602545,0.9466447904);(145.0289544,1.979695854);(147.0446045,10.13295516);(151.0395191,1.242595429);(161.023869,3.751998653);(161.0602545,3.148544009);(163.0759046,4.10071677);(177.0551691,9.784692345);(193.0864693,1.970150288)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(123.04406,13.34);(131.04914,5.01);(135.04406,6.14);(135.04406,6.14);(155.07027,8.82);(155.07027,8.82);(155.07027,8.82);(155.07027,8.82);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(163.07536,24.59);(167.07027,6.84);(167.07027,6.84);(167.07027,6.84);(169.08592,4.48);(169.08592,4.48);(169.08592,4.48);(195.10157,100.0);(195.10157,100.0);(195.10157,100.0);(195.10157,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,14.72);(79.05423,8.14);(79.05423,8.14);(81.06988,5.95);(91.05423,7.88);(121.06479,6.0);(123.04406,14.03);(123.08044,15.79);(125.09609,5.87);(131.04914,14.53);(135.04406,8.59);(135.04406,8.59);(137.05971,15.44);(137.05971,15.44);(137.05971,15.44);(139.03897,13.96);(153.05462,9.56);(153.05462,9.56);(153.05462,9.56);(153.05462,9.56);(155.07027,18.75);(155.07027,18.75);(155.07027,18.75);(155.07027,18.75);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(163.07536,16.19);(167.07027,12.36);(167.07027,12.36);(167.07027,12.36);(169.08592,15.6);(169.08592,15.6);(169.08592,15.6);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(179.07027,7.26);(195.10157,100.0);(195.10157,100.0);(195.10157,100.0);(195.10157,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,10.28);(51.02293,17.99);(63.02293,33.16);(65.03858,32.35);(67.05423,58.25);(77.03858,23.45);(79.01784,9.5);(79.05423,100.0);(79.05423,100.0);(81.03349,11.15);(81.06988,9.18);(89.03858,22.83);(91.05423,83.59);(93.06988,16.61);(107.04914,9.84);(107.04914,9.84);(119.04914,9.68);(119.04914,9.68);(121.06479,18.86);(123.08044,28.48);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9);(179.07027,14.9)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(193.08702,100.0);(193.08702,100.0);(193.08702,100.0);(193.08702,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(63.02402,20.18);(65.03967,25.92);(75.04515,9.62);(103.01894,30.1);(103.01894,30.1);(105.03459,13.51);(107.05024,9.59);(107.05024,9.59);(107.05024,9.59);(119.05024,14.53);(121.06589,19.81);(121.06589,19.81);(121.06589,19.81);(135.04515,40.77);(135.04515,40.77);(137.02442,9.33);(145.0295,23.54);(145.0295,23.54);(147.04515,9.64);(147.04515,9.64);(149.0608,33.23);(149.0608,33.23);(149.0608,33.23);(149.0608,33.23);(161.02442,11.5);(161.0608,51.99);(161.0608,51.99);(161.0608,51.99);(161.0608,51.99);(161.0608,51.99);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(177.05572,68.84);(191.07137,42.01);(191.07137,42.01);(193.08702,100.0);(193.08702,100.0);(193.08702,100.0);(193.08702,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,17.11);(49.00837,23.93);(55.01894,22.6);(57.03459,20.48);(63.02402,100.0);(65.03967,99.72);(67.05532,49.22);(77.03967,13.9);(89.00329,8.23);(91.05532,10.74);(93.03459,13.25);(105.03459,10.05);(107.05024,15.26);(107.05024,15.26);(107.05024,15.26);(119.05024,12.93);(121.06589,29.39);(121.06589,29.39);(121.06589,29.39);(129.05572,10.34);(133.06589,8.75);(137.02442,10.4);(149.0608,12.33);(149.0608,12.33);(149.0608,12.33);(149.0608,12.33);(191.07137,39.66);(191.07137,39.66)

Food Sources

	Name	Group
	Banana	Fruit, Tropical fruits	Publications	Show
	Star anise	Herbs and Spices	Publications	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Elemicin	Banana	Fruit, Tropical fruits	Publications	Show
	Elemicin	Nutmeg	Herbs and Spices	Publications	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
	Methoxyeugenol		Methoxyeugenol glucuronide	human	urine	host metabolism	Not Available	Not Available	Not Available	C₁₇H₂₂O₉	370.126382288		Publications
	Elemicin		Methoxyeugenol	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₄O₃	194.094294311

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Methoxyeugenol