Eupatilin
precursor
Showing entry for Eupatilin
Identification
- PhytoHub ID
- PHUB000882
- Name
- Eupatilin
- Systematic Name
- Not Available
- Synonyms
- Luteolin 4'-methyl ether
- CAS Number
- Not Available
- Average Mass
- 344.319
- Monoisotopic Mass
- 344.089602855
- Chemical Formula
- C18H16O7
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
- InChI Key
- DRRWBCNQOKKKOL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
- SMILES
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O
- Structure
Structure for Eupatilin
Calculated Properties
- Solubility (ALOGPS)
- 4.22e-02 g/l
- LogS (ALOGPS)
- -3.91
- LogP (ALOGPS)
- 2.89
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 94.45000000000002
- Refractivity
- 90.3226
- Polarizability
- 34.96485549698403
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.390903718177722
- pKa (strongest acidic)
- 7.101252707592202
- 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
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 6-O-methylated flavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "dihydroxyflavone", "flavones", "trimethoxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (138.0311413,1.290424144);(162.0675256,1.473540064);(163.0753502,1.211604968);(164.0104062,1.921598917);(165.0182308,0.9466213143);(166.0260554,2.879032886);(167.03388,1.268854918);(180.0417046,1.509029926);(183.0287941,1.517672876);(188.0467905,1.134750708);(189.0546151,0.7962930744);(190.0624397,1.1939164);(191.0702643,1.123981153);(270.0522679,1.38369149);(272.0679171,1.191220881);(299.0550066,1.56929186);(300.0628312,1.413604614);(301.0706558,2.967893441);(312.0628312,2.294601037);(313.0706558,2.005929989);(314.0784804,3.52774628);(315.086305,1.419335107);(316.0941296,3.986388223);(317.097531,0.7771318908);(326.0784804,1.355456025);(327.086305,1.425194123);(328.0577453,2.434622933);(329.0655699,5.046266302);(330.0689662,0.9833719714);(343.0812191,0.8636244212);(344.0890437,2.840449241) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,4.680035857);(113.0417139,0.9044355899);(115.0573631,1.329159805);(162.0675256,1.088933304);(163.0753502,1.630199533);(189.0546151,1.389980777);(191.0702643,1.655774904);(282.1101889,0.9017073356);(295.0816292,0.9439722845);(310.105103,1.337833031);(329.0839671,1.060305913);(331.0996163,0.8867683317);(344.1074409,1.685585003);(345.1152655,2.710232731);(346.1230901,1.072809179);(347.1309147,1.3369165);(401.1050937,1.405479883);(415.1207429,2.724879238);(416.1285675,1.461512634);(417.1363921,1.312948396);(443.1340542,1.881192439);(444.1418788,0.9399319951);(445.1497034,2.102514725);(456.1418788,0.8309562215);(457.1497034,0.8912041416);(458.157528,1.387336934);(460.1731772,1.634274389);(472.1367929,1.626302933);(473.1446175,6.561959649);(474.1469651,2.399732451);(475.1456908,0.9473737768) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (138.0311413,1.290424144);(162.0675256,1.473540064);(163.0753502,1.211604968);(164.0104062,1.921598917);(165.0182308,0.9466213143);(166.0260554,2.879032886);(167.03388,1.268854918);(180.0417046,1.509029926);(183.0287941,1.517672876);(188.0467905,1.134750708);(189.0546151,0.7962930744);(190.0624397,1.1939164);(191.0702643,1.123981153);(270.0522679,1.38369149);(272.0679171,1.191220881);(299.0550066,1.56929186);(300.0628312,1.413604614);(301.0706558,2.967893441);(312.0628312,2.294601037);(313.0706558,2.005929989);(314.0784804,3.52774628);(315.086305,1.419335107);(316.0941296,3.986388223);(317.097531,0.7771318908);(326.0784804,1.355456025);(327.086305,1.425194123);(328.0577453,2.434622933);(329.0655699,5.046266302);(330.0689662,0.9833719714);(343.0812191,0.8636244212);(344.0890437,2.840449241) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (138.0311413,1.290424144);(162.0675256,1.473540064);(163.0753502,1.211604968);(164.0104062,1.921598917);(165.0182308,0.9466213143);(166.0260554,2.879032886);(167.03388,1.268854918);(180.0417046,1.509029926);(183.0287941,1.517672876);(188.0467905,1.134750708);(189.0546151,0.7962930744);(190.0624397,1.1939164);(191.0702643,1.123981153);(270.0522679,1.38369149);(272.0679171,1.191220881);(299.0550066,1.56929186);(300.0628312,1.413604614);(301.0706558,2.967893441);(312.0628312,2.294601037);(313.0706558,2.005929989);(314.0784804,3.52774628);(315.086305,1.419335107);(316.0941296,3.986388223);(317.097531,0.7771318908);(326.0784804,1.355456025);(327.086305,1.425194123);(328.0577453,2.434622933);(329.0655699,5.046266302);(330.0689662,0.9833719714);(343.0812191,0.8636244212);(344.0890437,2.840449241) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (109.0297,179.0);(121.0296,57.0);(133.0299,39.0);(177.0953,25.0);(227.0724,74.0);(233.0812,274.0);(234.0855,40.0);(243.066,197.0);(244.0666,56.0);(255.0663,999.0);(256.0687,194.0);(267.0659,67.0);(280.0319,28.0);(283.0962,79.0);(297.0394,44.0);(297.1132,62.0);(298.1207,554.0);(299.1218,128.0);(308.034,55.0);(309.1136,30.0);(313.1438,642.0);(314.147,122.0);(323.0571,83.0);(323.0918,108.0);(324.0945,29.0);(325.1469,35.0);(333.1115,36.0);(338.1183,84.0);(349.1098,53.0);(351.0869,172.0);(352.0939,28.0);(359.0961,26.0);(365.1016,31.0);(366.1098,56.0);(377.1007,101.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (132.0222,220.0);(163.005,173.0);(164.9869,205.0);(214.0297,218.0);(226.026,218.0);(241.0139,237.0);(242.0229,624.0);(257.0093,210.0);(269.0112,243.0);(270.0166,999.0);(285.0359,176.0);(298.0119,492.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (242.0191,47.0);(270.0182,105.0);(283.0237,34.0);(285.0395,35.0);(298.0134,146.0);(299.0118,57.0);(313.0358,999.0);(314.0393,137.0);(327.0501,31.0);(328.0593,247.0);(329.0603,27.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (242.0191,47.0);(270.0182,105.0);(283.0237,34.0);(285.0395,35.0);(298.0134,146.0);(299.0118,57.0);(313.0358,999.0);(314.0393,137.0);(327.0501,31.0);(328.0593,247.0);(329.0603,27.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (242.0191,47.0);(270.0182,105.0);(283.0237,34.0);(285.0395,35.0);(298.0134,146.0);(299.0118,57.0);(313.0358,999.0);(314.0393,137.0);(327.0501,31.0);(328.0593,247.0);(329.0603,27.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (112.9859,28.0);(116.929,14.0);(174.9571,12.0);(235.9258,20.0);(242.9433,30.0);(248.9604,28.0);(304.9143,14.0);(310.9303,14.0);(316.9493,13.0);(343.0836,999.0);(344.087,153.0);(345.0872,22.0);(378.9214,9.0);(411.0698,36.0);(412.0712,13.0);(666.0228,21.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (313.037,290.0);(314.0366,72.0);(328.0601,999.0);(329.0626,89.0);(330.0625,38.0);(343.0816,351.0);(344.0854,52.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (132.0222,220.0);(163.005,173.0);(164.9869,205.0);(214.0297,218.0);(226.026,218.0);(241.0139,237.0);(242.0229,624.0);(257.0093,210.0);(269.0112,243.0);(270.0166,999.0);(285.0359,176.0);(298.0119,492.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (242.0191,47.0);(270.0182,105.0);(283.0237,34.0);(285.0395,35.0);(298.0134,146.0);(299.0118,57.0);(313.0358,999.0);(314.0393,137.0);(327.0501,31.0);(328.0593,247.0);(329.0603,27.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (226.0256,107.0);(242.0217,184.0);(269.0102,108.0);(270.015,475.0);(285.045,234.0);(298.0128,999.0);(299.0197,134.0);(313.0346,793.0);(314.0382,113.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (328.0615,34.0);(343.0839,999.0);(344.0862,138.0);(345.0905,29.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (112.9859,28.0);(116.929,14.0);(174.9571,12.0);(235.9258,20.0);(242.9433,30.0);(248.9604,28.0);(304.9143,14.0);(310.9303,14.0);(316.9493,13.0);(343.0836,999.0);(344.087,153.0);(345.0872,22.0);(378.9214,9.0);(411.0698,36.0);(412.0712,13.0);(666.0228,21.0) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (313.037,29.029029);(314.0366,7.207207);(328.0601,100.0);(329.0626,8.908909);(330.0625,3.803804);(343.0816,35.135135);(344.0854,5.205205) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (132.0222,22.022022);(163.005,17.317317);(164.9869,20.520521);(214.0297,21.821822);(226.026,21.821822);(241.0139,23.723724);(242.0229,62.462462);(257.0093,21.021021);(269.0112,24.324324);(270.0166,100.0);(285.0359,17.617618);(298.0119,49.249249) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (242.0191,4.704705);(270.0182,10.510511);(283.0237,3.403403);(285.0395,3.503504);(298.0134,14.614615);(299.0118,5.705706);(313.0358,100.0);(314.0393,13.713714);(327.0501,3.103103);(328.0593,24.724725);(329.0603,2.702703) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (226.0256,10.710711);(242.0217,18.418418);(269.0102,10.810811);(270.015,47.547548);(285.045,23.423423);(298.0128,100.0);(299.0197,13.413413);(313.0346,79.379379);(314.0382,11.311311) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (328.0615,3.403403);(343.0839,100.0);(344.0862,13.813814);(345.0905,2.902903) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (242.0191,4.7);(270.0182,10.51);(283.0237,3.4);(285.0395,3.5);(298.0134,14.61);(299.0118,5.71);(313.0358,100.0);(314.0393,13.71);(327.0501,3.1);(328.0593,24.72);(329.0603,2.7) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (132.0222,22.02);(163.005,17.32);(164.9869,20.52);(214.0297,21.82);(226.026,21.82);(241.0139,23.72);(242.0229,62.46);(257.0093,21.02);(269.0112,24.32);(270.0166,100.0);(285.0359,17.62);(298.0119,49.25) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (328.0615,3.4);(343.0839,100.0);(344.0862,13.81);(345.0905,2.9) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (226.0256,10.71);(242.0217,18.42);(269.0102,10.81);(270.015,47.55);(285.045,23.42);(298.0128,100.0);(299.0197,13.41);(313.0346,79.38);(314.0382,11.31) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (313.037,29.03);(314.0366,7.21);(328.0601,100.0);(329.0626,8.91);(330.0625,3.8);(343.0816,35.14);(344.0854,5.21) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.05444995);(59.04968984,0.0076442275);(73.0289544,0.026900484);(81.03403978,0.0075876158);(83.04968984,0.0028836031);(87.04460446,0.0012665069);(113.0602545,0.149555803);(133.0653399,0.0011204766);(139.0395191,0.0822218803);(163.0759046,0.1989435457);(183.0293483,0.6943627634);(207.0657338,0.055890484);(233.0449984,0.1391224289);(257.0449984,0.0449325781);(259.0606485,0.0248805299);(269.0449984,0.0018550546);(271.0606485,0.0070208283);(273.039913,0.0015681024);(273.0762985,0.0183710489);(285.0762985,0.0072069038);(287.0555631,0.3378135498);(289.0712131,0.3696130982);(297.0762985,0.0054105835);(299.0555631,0.1311146544);(303.0504777,0.001689714);(311.0555631,0.0016144717);(315.0868632,1.968982132);(319.0817778,0.302163168);(327.0868632,0.2533566533);(329.0661278,0.4773762213);(345.0974279,94.62308094) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (47.04968984,0.3329631072);(51.0234751,0.0135923362);(57.03403978,0.1355179053);(59.04968984,0.2051422877);(68.99765427,0.0122255606);(73.0289544,0.36180275);(81.03403978,0.0263378876);(113.0602545,0.1117410796);(133.0653399,0.0102405046);(139.0395191,0.2593363666);(163.0759046,0.4189629068);(183.0293483,1.20003893);(207.0657338,0.2105544464);(215.0344337,0.0114787854);(233.0449984,0.5629463126);(257.0449984,0.2392108944);(259.0606485,0.508333176);(269.0449984,0.0215327955);(271.0606485,0.0348932456);(273.0762985,0.5394508815);(285.0762985,0.0652033768);(287.0555631,1.360202786);(289.0712131,0.7573015387);(297.0762985,0.0788614198);(299.0555631,0.6063823001);(311.0555631,0.0219185257);(315.0868632,4.013132531);(319.0817778,0.5593435496);(327.0868632,1.661172013);(329.0661278,1.251635742);(345.0974279,84.40854406) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (67.01838972,1.533171681);(68.99765427,3.634277924);(81.03403978,1.873693432);(92.99765427,2.000967207);(109.0289544,2.098607934);(115.0395191,3.838854456);(123.008219,2.856266309);(133.0653399,2.330953366);(139.0395191,4.911947306);(153.0187836,1.560944162);(163.0759046,4.149984459);(166.9980482,3.146099234);(183.0293483,7.491518722);(207.0657338,3.785643032);(231.0657338,1.359551512);(233.0449984,2.161499392);(243.0657338,1.306061792);(255.0657338,2.02390636);(257.0449984,3.996570171);(259.0606485,3.510171539);(269.0449984,2.369140815);(273.039913,1.501452042);(273.0762985,3.662520668);(287.0555631,1.970315898);(289.0712131,3.363154436);(297.0762985,3.464436517);(299.0555631,9.854320179);(315.0868632,6.188158133);(327.0868632,2.288963508);(329.0661278,3.458068511);(345.0974279,2.308779302) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.0091266286);(55.01838972,0.0355867801);(57.03403978,0.0306162841);(65.00273965,0.0018919684);(71.01330434,0.0286429791);(85.0289544,0.0282443572);(107.0133043,0.0025031722);(111.0446045,0.0558302815);(120.9925689,0.0154659884);(137.023869,0.5487836594);(161.0602545,0.2639513743);(164.9823981,0.0016452392);(181.0136983,0.6297223373);(205.0500838,0.2850809707);(229.0500838,0.0012973725);(231.0293483,0.0056189561);(241.0500838,0.0027121215);(255.0293483,0.0027709601);(257.0449984,0.0195689193);(271.0242629,0.00143475);(271.0606485,0.5888316585);(283.0606485,0.0243540318);(285.039913,0.0149458681);(287.0555631,0.1311132406);(297.039913,0.0878542827);(301.0348276,0.0047848962);(313.0712131,1.153614953);(317.0661278,0.6371084998);(325.0712131,0.1131326475);(327.0504777,0.9537492627);(343.0817778,94.32001556) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.2544274647);(29.00273965,0.0629387284);(31.01838972,0.1001223274);(55.01838972,0.5230854766);(57.03403978,0.2701605744);(111.0446045,0.4910420128);(120.9925689,0.1190195935);(137.023869,1.220754623);(161.0602545,0.4533225002);(181.0136983,1.185800692);(187.0395191,0.0873009411);(205.0500838,0.4750501202);(213.0187836,0.449883511);(215.0344337,0.155128127);(231.0293483,0.2219884608);(241.0136983,0.0741268596);(241.0500838,0.1814975225);(255.0293483,1.322025412);(257.0449984,1.573827542);(269.0086129,0.6781603018);(271.0242629,0.7658928793);(271.0606485,2.454955908);(283.0606485,0.4639022111);(285.039913,13.12423537);(287.0555631,6.766178964);(297.039913,2.287930523);(313.0712131,4.771676547);(317.0661278,1.107055191);(325.0712131,0.2468622894);(327.0504777,8.324406711);(343.0817778,49.78724062) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,3.031551397);(65.00273965,5.650340352);(105.0340398,1.386716952);(107.0133043,1.096897451);(120.9925689,6.180691231);(137.023869,10.4992849);(161.0602545,1.78794872);(164.9823981,1.29879288);(179.0344337,1.999500938);(181.0136983,2.190111838);(185.023869,1.691932568);(203.0708192,1.251161499);(213.0187836,4.084440193);(215.0344337,5.935012425);(231.0293483,1.629590012);(238.9980482,1.247088924);(241.0136983,4.31502596);(241.0500838,3.283126425);(245.0449984,1.293573778);(255.0293483,2.914965754);(257.0449984,2.476050741);(267.0293483,1.446141766);(269.0086129,1.859518951);(271.0242629,9.661308352);(271.0606485,3.644271673);(283.0606485,0.9200577914);(285.039913,1.946458992);(287.0555631,3.112788792);(297.039913,8.107853348);(313.0712131,1.689885156);(327.0504777,2.367910245) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (328.05884,14.0);(343.08232,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (328.05884,100.0);(343.08232,38.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (107.01384,38.0);(179.03497,8.0);(181.01424,27.0);(201.05571,11.0);(299.09249,43.0);(328.05884,33.0);(343.08232,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (330.0734,3.0);(345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (302.07848,9.0);(330.0734,35.0);(345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (183.02879,21.0);(302.07848,100.0);(330.0734,35.0) |
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