Xanthohumol C
precursor
Showing entry for Xanthohumol C
Identification
- PhytoHub ID
- PHUB001404
- Name
- Xanthohumol C
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 352.386
- Monoisotopic Mass
- 352.131073744
- Chemical Formula
- C21H20O5
- IUPAC Name
- (2E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
- InChI Key
- CVMUWVCGBFJJFI-RMKNXTFCSA-N
- InChI Identifier
InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+
- SMILES
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1
- Structure
Structure for Xanthohumol C
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 101.69539999999998
- Polarizability
- 38.34756822556657
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.611368988534628
- pKa (strongest acidic)
- 7.0807137119614145
- 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
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 2'-Hydroxychalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2,2-dimethyl-1-benzopyrans", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Aryl ketones", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- ["Chalcones and dihydrochalcones"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "2,2-dimethyl-1-benzopyran", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic heteropolycyclic compound", "Aryl ketone", "Benzenoid", "Benzopyran", "Enone", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Styrene", "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 | (41.00219012,0.71764635);(105.0334885,1.668380129);(106.0413131,1.422840984);(107.0491377,1.154316995);(119.0491377,3.447249236);(147.0440518,1.414962334);(148.0518764,1.080504806);(159.0440518,1.14479679);(161.059701,0.801113251);(162.0675256,0.7992123418);(205.0859135,0.876750882);(217.0495292,0.7903558335);(231.0651784,0.7900319088);(233.0808276,3.139907778);(234.0886522,1.081330922);(294.0886522,1.370958223);(307.0964768,0.857779057);(309.112126,1.216054709);(310.0835663,0.8226172975);(311.0913909,1.88786564);(321.112126,0.9711992067);(322.1199506,1.828357515);(323.1277752,1.673114017);(324.1355998,1.908391684);(334.1199506,1.873527453);(335.1277752,2.023965442);(336.0992155,2.032471201);(337.1070401,6.475104584);(338.1104352,1.478287313);(351.1226893,0.7125037651);(352.1305139,2.076465162) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (55.01783932,2.198232083);(57.03348852,2.402518796);(73.04679982,3.964995053);(164.0831748,0.7602236663);(165.0909994,2.364173708);(179.0886615,0.7037434932);(191.0886615,0.9651319169);(217.0679264,0.9924627446);(219.0835756,4.360904369);(220.0859492,0.819681814);(231.0835756,0.858487249);(271.0784897,0.9546020412);(286.1019635,0.7004579686);(287.1097881,1.341469961);(305.1203514,1.255023039);(306.128176,0.7574324031);(315.0867151,1.181345726);(317.1023643,1.255720955);(319.1180135,1.431898456);(394.1594744,1.144585087);(395.167299,1.460806435);(423.1622131,2.141779023);(424.1700377,2.240895414);(425.1728464,0.7291054212);(425.1778623,1.031989247);(438.1676998,0.7570212624);(479.2068228,0.7641437887);(480.1782631,1.262640116);(481.1860877,6.089254851);(482.1885225,2.43043876);(483.1874631,0.9309799313) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.00219012,0.71764635);(105.0334885,1.668380129);(106.0413131,1.422840984);(107.0491377,1.154316995);(119.0491377,3.447249236);(147.0440518,1.414962334);(148.0518764,1.080504806);(159.0440518,1.14479679);(161.059701,0.801113251);(162.0675256,0.7992123418);(205.0859135,0.876750882);(217.0495292,0.7903558335);(231.0651784,0.7900319088);(233.0808276,3.139907778);(234.0886522,1.081330922);(294.0886522,1.370958223);(307.0964768,0.857779057);(309.112126,1.216054709);(310.0835663,0.8226172975);(311.0913909,1.88786564);(321.112126,0.9711992067);(322.1199506,1.828357515);(323.1277752,1.673114017);(324.1355998,1.908391684);(334.1199506,1.873527453);(335.1277752,2.023965442);(336.0992155,2.032471201);(337.1070401,6.475104584);(338.1104352,1.478287313);(351.1226893,0.7125037651);(352.1305139,2.076465162) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,0.2162502789);(67.05477522,2.721007807);(69.07042529,1.018951891);(85.06533991,2.028896231);(95.04968984,0.6692184978);(119.0496898,2.726020303);(121.0653399,0.5899417247);(145.0289544,0.1857736166);(147.0446045,2.669336232);(207.1021193,1.894584343);(209.1177694,0.1993062337);(233.0813839,3.293150856);(235.097034,0.3691772048);(259.097034,1.582615585);(279.0657338,0.3872413851);(285.0762985,0.542815202);(293.0813839,0.3081734371);(295.097034,0.4340035408);(297.0762985,5.273704228);(297.112684,0.2206820282);(309.0762985,0.2090435855);(311.0919486,1.130318163);(321.112684,0.1911878566);(321.112684,2.920741473);(323.1283341,0.3511178241);(323.1283341,0.8322162108);(325.1075986,0.2956821071);(327.1232487,0.271986861);(335.1283341,11.91979114);(337.1075986,0.8320914939);(353.1388988,53.71497266) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (67.05477522,2.776315436);(69.07042529,0.8411351838);(85.06533991,2.322688405);(95.04968984,0.9527762589);(119.0496898,5.120276204);(121.0653399,0.870863138);(147.0446045,11.11645279);(179.0344337,1.742252043);(191.0344337,0.9409802043);(193.0500838,1.153444661);(203.0708192,0.9238946504);(207.1021193,1.616424714);(233.0813839,12.5125425);(235.097034,1.829490076);(259.097034,3.629195289);(267.0657338,0.6121193995);(269.0813839,1.821362241);(279.0657338,1.777061871);(285.0762985,1.583536722);(293.0813839,1.555487913);(295.097034,1.532600313);(297.0762985,4.99858935);(309.0762985,0.8925706126);(309.112684,0.9366110325);(311.0919486,5.098685157);(311.1283341,1.052319399);(321.112684,2.2765269);(323.1283341,0.7961755043);(335.1283341,9.038859661);(337.1075986,1.276787572);(353.1388988,16.4019748) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.326814124);(51.0234751,2.48792413);(57.07042529,1.248151849);(67.05477522,8.979962451);(69.07042529,1.385296757);(77.03912516,2.190397195);(89.03912516,5.189537549);(115.0183897,1.496832791);(117.0340398,1.333318141);(119.0496898,22.47393317);(145.0289544,2.419251603);(147.0446045,3.728163145);(153.0551691,1.691803126);(165.0551691,1.289083797);(165.0915547,1.678153232);(175.0395191,2.551880127);(175.0759046,1.714693124);(179.0344337,4.292083227);(191.0344337,3.117780437);(193.0500838,1.313646553);(203.0708192,2.455906161);(217.0500838,1.414414541);(233.0813839,4.537073374);(265.0500838,2.029428815);(267.0657338,4.092478418);(279.0657338,3.260369993);(293.0813839,2.014007314);(295.097034,2.866785916);(297.0762985,2.049259429);(335.1283341,1.370954077);(337.1075986,2.000615436) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.090308877);(55.05477522,0.1293896155);(57.03403978,0.4991930926);(67.05477522,0.1244397593);(83.04968984,0.1921292864);(93.03403978,0.1274559155);(101.0391252,0.1189720426);(117.0340398,0.3463312891);(119.0496898,5.219411505);(145.0289544,0.9223590535);(163.0759046,0.0783850689);(173.0602545,0.2459033143);(175.0759046,0.2732097389);(177.0187836,0.1920983099);(189.0551691,0.265980843);(201.0551691,0.1968147228);(203.0708192,0.1151850802);(205.0864693,11.52341421);(217.0500838,0.6198576846);(231.0657338,2.338274972);(233.0813839,4.71463255);(267.0657338,0.2015081832);(283.0606485,1.1534492);(285.0762985,0.2302974477);(295.0606485,1.985661967);(319.097034,0.9299645442);(321.112684,0.7901219511);(325.1075986,0.4004944);(333.112684,3.794308594);(335.0919486,0.9467677155);(351.1232487,61.23367907) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,1.266930552);(55.01838972,0.4656324244);(101.0391252,0.4399832594);(117.0340398,0.8317019007);(119.0496898,7.212808478);(143.0133043,0.5965621651);(145.0289544,7.706778504);(151.0395191,0.5503409562);(163.0759046,0.6837749684);(173.0602545,3.924512336);(175.0759046,3.036053278);(179.0708192,0.7619131924);(189.0551691,1.015275433);(191.0708192,0.6958208909);(201.0551691,0.6004843733);(205.0864693,27.60563166);(217.0500838,0.9436024461);(231.0657338,2.204658314);(233.0813839,1.188974959);(265.0500838,0.701415524);(267.0657338,2.007690124);(283.0606485,0.8304528571);(285.0762985,0.4763798685);(295.0606485,4.120449972);(319.097034,1.387514197);(321.112684,1.207333651);(323.0919486,0.4557291038);(325.1075986,0.7370354945);(333.112684,2.585444653);(335.0919486,4.882119177);(351.1232487,18.87699528) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.897868578);(55.01838972,2.72163914);(109.0653399,1.491902826);(117.0340398,3.865338983);(119.0496898,3.556136397);(143.0133043,3.45837358);(145.0289544,5.341771775);(149.023869,3.836445662);(159.0446045,2.83877627);(163.0395191,2.47388692);(163.0759046,1.62553016);(173.0602545,3.068483366);(175.0759046,2.594191652);(189.0551691,7.469839409);(189.0915547,1.738618168);(191.0708192,2.254392785);(201.0551691,2.288511408);(205.0864693,3.63426936);(211.0395191,4.75976196);(217.0500838,6.016398772);(231.0657338,1.352996024);(237.0551691,4.467592403);(267.0657338,10.6946773);(269.0449984,2.069805951);(279.0657338,1.369689149);(283.0606485,2.144306828);(295.0606485,1.954286914);(305.0813839,1.561214169);(319.0606485,1.836130955);(333.112684,1.853398308);(335.0919486,3.763764833) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (147.04406,6.42);(147.04406,6.42);(147.04406,6.42);(147.04406,6.42);(147.04406,6.42);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(233.08084,8.37);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0);(353.13835,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (77.03858,4.78);(91.05423,10.79);(103.01784,5.21);(105.03349,6.28);(105.03349,6.28);(109.06479,4.05);(109.06479,4.05);(109.06479,4.05);(119.04914,11.07);(119.04914,11.07);(119.04914,11.07);(129.03349,6.67);(129.03349,6.67);(147.04406,20.01);(147.04406,20.01);(147.04406,20.01);(147.04406,20.01);(147.04406,20.01);(163.07536,3.51);(163.07536,3.51);(177.01824,10.08);(179.03389,5.61);(193.04954,4.3);(205.08592,33.66);(205.08592,33.66);(205.08592,33.66);(205.08592,33.66);(205.08592,33.66);(205.08592,33.66);(205.08592,33.66);(207.10157,8.29);(207.10157,8.29);(207.10157,8.29);(207.10157,8.29);(207.10157,8.29);(217.04954,3.07);(217.04954,3.07);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(233.08084,100.0);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(235.09649,3.97);(297.07575,8.24);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63);(353.13835,14.63) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (75.02293,37.52);(77.03858,17.48);(79.05423,17.92);(79.05423,17.92);(79.05423,17.92);(89.03858,21.34);(91.01784,19.7);(91.05423,51.72);(93.03349,15.41);(103.05423,45.56);(109.06479,100.0);(109.06479,100.0);(109.06479,100.0);(111.08044,16.89);(111.08044,16.89);(111.08044,16.89);(119.04914,45.3);(119.04914,45.3);(119.04914,45.3);(123.08044,16.43);(123.08044,16.43);(123.08044,16.43);(123.08044,16.43);(123.08044,16.43);(123.08044,16.43);(163.07536,14.74);(163.07536,14.74);(165.09101,21.01);(175.03897,29.03);(177.01824,22.36);(179.03389,51.86);(191.03389,39.39);(193.04954,83.98);(203.07027,20.5);(203.07027,20.5);(205.08592,32.65);(205.08592,32.65);(205.08592,32.65);(205.08592,32.65);(205.08592,32.65);(205.08592,32.65);(205.08592,32.65);(217.04954,15.39);(217.04954,15.39);(217.08592,36.43);(217.08592,36.43);(217.08592,36.43);(219.06519,51.58);(219.06519,51.58);(231.06519,18.62);(231.06519,18.62);(231.06519,18.62);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(233.08084,32.43);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(235.09649,24.83);(295.0601,21.12);(295.09649,24.03);(295.09649,24.03);(295.09649,24.03);(311.12779,30.48) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (231.06628,36.82);(231.06628,36.82);(231.06628,36.82);(231.06628,36.82);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (117.03459,4.93);(119.05024,22.26);(119.05024,22.26);(119.05024,22.26);(119.05024,22.26);(145.0295,25.15);(145.0295,25.15);(145.0295,25.15);(201.05572,3.5);(201.05572,3.5);(205.08702,10.49);(205.08702,10.49);(205.08702,10.49);(205.08702,10.49);(205.08702,10.49);(205.08702,10.49);(205.08702,10.49);(217.05063,11.5);(217.05063,11.5);(231.06628,16.73);(231.06628,16.73);(231.06628,16.73);(231.06628,16.73);(233.08193,14.65);(233.08193,14.65);(233.08193,14.65);(233.08193,14.65);(233.08193,14.65);(291.10267,6.46);(307.0612,4.09);(307.0612,4.09);(311.0925,5.28);(319.09758,14.63);(319.09758,14.63);(319.09758,14.63);(319.09758,14.63);(319.09758,14.63);(319.09758,14.63);(323.12888,6.83);(323.12888,6.83);(323.12888,6.83);(333.11323,5.87);(333.11323,5.87);(333.11323,5.87);(333.11323,5.87);(333.11323,5.87);(335.0925,10.8);(335.0925,10.8);(335.0925,10.8);(335.0925,10.8);(335.0925,10.8);(335.0925,10.8);(335.0925,10.8);(349.10815,5.83);(349.10815,5.83);(349.10815,5.83);(349.10815,5.83);(349.10815,5.83);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0);(351.1238,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,6.19);(49.00837,5.44);(51.02402,15.2);(63.02402,4.73);(65.03967,21.93);(89.03967,8.22);(91.01894,11.15);(91.05532,10.06);(93.03459,31.01);(101.03967,36.0);(117.03459,34.78);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(149.0608,5.0);(149.0608,5.0);(149.0608,5.0);(149.0608,5.0);(189.05572,17.4);(189.05572,17.4);(217.05063,4.57);(217.05063,4.57);(309.07685,6.44);(319.09758,4.98);(319.09758,4.98);(319.09758,4.98);(319.09758,4.98);(319.09758,4.98);(319.09758,4.98);(321.11323,9.36);(321.11323,9.36);(321.11323,9.36);(321.11323,9.36);(321.11323,9.36);(321.11323,9.36);(333.11323,4.63);(333.11323,4.63);(333.11323,4.63);(333.11323,4.63);(333.11323,4.63);(335.0925,6.09);(335.0925,6.09);(335.0925,6.09);(335.0925,6.09);(335.0925,6.09);(335.0925,6.09);(335.0925,6.09);(349.10815,26.95);(349.10815,26.95);(349.10815,26.95);(349.10815,26.95);(349.10815,26.95) |
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