Trichostachine
precursor
Showing entry for Trichostachine
Identification
- PhytoHub ID
- PHUB000845
- Name
- Trichostachine
- Systematic Name
- Not Available
- Synonyms
- Piperyline
- Pyrroperine
- CAS Number
- Not Available
- Average Mass
- 271.316
- Monoisotopic Mass
- 271.120843411
- Chemical Formula
- C16H17NO3
- IUPAC Name
- (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one
- InChI Key
- GQIJYUMTOUBHSH-IJIVKGSJSA-N
- InChI Identifier
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
- SMILES
O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
- Structure
Structure for Trichostachine
Calculated Properties
- Solubility (ALOGPS)
- 4.35e-01 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- 3.01
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 38.77
- Refractivity
- 78.30199999999999
- Polarizability
- 29.955589395117563
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.2346267384054847
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 9691
- PubChem
- 636537
- Chemistry Dashboard
- DTXSID20180595
- KNApSAcK
- C00002076
- PeakForestCompound
- 000645
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Pyrrolidine and piperidine alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Azacyclic compounds", "Carbonyl compounds", "Hydrocarbon derivatives", "N-acylpyrrolidines", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Styrenes", "Tertiary carboxylic acid amides"]
- External Descriptor Annotations
- ["benzodioxoles"]
- Substituent Names
- ["Acetal", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Benzodioxole", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Hydrocarbon derivative", "N-acylpyrrolidine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Pyrrolidine", "Styrene", "Tertiary carboxylic acid amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (144.0,1.2);(171.0,11.2);(172.0,19.4);(173.0,3.42);(174.0,14.6);(200.0,17.5);(201.0,99.99);(202.0,2.68);(203.0,1.5);(271.0,79.7);(272.0,19.0) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (144.0,1.2);(171.0,11.2);(172.0,19.4);(173.0,3.42);(174.0,14.6);(200.0,17.5);(201.0,99.99);(202.0,2.68);(203.0,1.5);(271.0,79.7);(272.0,19.0) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,4.516935287);(28.03074982,2.696175251);(41.03857442,3.505601877);(42.04639902,3.019805159);(55.05422362,3.442556571);(56.06204822,1.858725198);(70.06512142,4.234405412);(95.01275342,1.719446666);(98.06003552,4.743537128);(134.0362272,2.244609972);(135.0440518,2.016238805);(136.0518764,1.748900373);(155.0491377,1.775860599);(171.0440518,4.448814802);(172.0518764,1.85759812);(173.059701,6.179246836);(201.0546151,7.317510432);(239.0940726,2.320505501);(241.0733375,2.128016309);(241.1097218,3.510098467);(242.0811621,3.936156185);(242.1175464,2.713385303);(243.0889867,4.862691864);(243.125371,2.001193218);(244.0968113,2.510849873);(253.1097218,2.865164665);(254.1175464,3.672464617);(255.0889867,2.907073679);(256.0968113,3.433319975);(270.1124605,3.072504802);(271.1202851,2.740607055) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.8594807329);(27.02292522,2.786525851);(28.03074982,1.554605286);(41.03857442,1.692254104);(42.04639902,1.251347968);(55.05422362,1.488026424);(56.06204822,0.8219913216);(70.06512142,2.556100545);(98.06003552,1.934742026);(134.0362272,0.992642656);(135.0440518,1.174196101);(171.0440518,1.37509448);(172.0518764,1.06334236);(173.059701,2.120480445);(199.0389659,0.9375319076);(201.0546151,3.219791897);(225.1148077,0.9019643462);(239.0940726,1.204853335);(241.1097218,2.184224494);(242.0811621,1.596748061);(242.1175464,1.062126813);(243.0889867,1.971754428);(243.125371,0.9574374204);(244.0968113,0.9165558429);(253.1097218,1.507435032);(254.1175464,2.041472037);(255.0889867,0.9224574397);(256.0968113,1.481774308);(269.1046359,0.8073662435);(270.1124605,1.295784015);(271.1202851,1.151425697) | |
| LC-MS/MS | LC-ESI-qTof | Positive | Not Available | View Spectrum | (98.059242,424.0);(103.054611,832.0);(105.031204,612.0);(115.05439,14016.0);(116.058983,1860.0);(117.068031,1216.0);(131.048737,432.0);(135.044678,18408.0);(136.047501,2952.0);(136.07637,520.0);(137.083862,1140.0);(143.049255,11536.0);(144.052002,1192.0);(145.064072,576.0);(159.044189,4136.0);(171.044235,9536.0);(172.048355,1256.0);(173.059998,4752.0);(174.062637,672.0);(201.055099,35664.0);(202.057053,4176.0);(203.060852,780.0);(272.128204,4332.0);(273.133545,800.0) | |
| LC-MS/MS | Not Available | positive | Not Available | View Spectrum | (98.059242,1.188874);(103.054611,2.332885);(105.031204,1.716016);(115.05439,39.300135);(116.058983,5.215343);(117.068031,3.409601);(131.048737,1.211306);(135.044678,51.615074);(136.047501,8.277254);(136.07637,1.458053);(137.083862,3.196501);(143.049255,32.346344);(144.052002,3.342306);(145.064072,1.615074);(159.044189,11.597129);(171.044235,26.738448);(172.048355,3.521759);(173.059998,13.324361);(174.062637,1.884253);(201.055099,100.0);(202.057053,11.709287);(203.060852,2.187079);(272.128204,12.146703);(273.133545,2.243158) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.229224916);(47.01330434,0.6690318457);(70.06567426,1.247218144);(72.08132432,17.18616306);(98.06058888,1.31028767);(102.091889,0.4014322362);(110.0605889,0.4820854399);(112.0762389,0.7747235322);(122.0605889,0.2455305981);(123.0446045,0.6756073303);(124.0762389,0.6570239328);(134.0605889,1.234861471);(136.0762389,2.471060179);(137.0602545,0.8170846233);(146.0605889,0.3067189555);(147.0446045,0.6899941698);(148.0762389,0.4500203509);(150.091889,1.487274996);(161.0602545,0.5250917826);(162.091889,0.2056076591);(171.0446045,0.3091290758);(173.0602545,2.532708084);(175.0759046,0.2045703616);(201.0551691,4.913288889);(224.1075391,0.4856820794);(226.1231891,0.3474528217);(240.1024537,0.7820975901);(242.1181038,4.243340063);(246.1130184,0.2564160923);(254.1181038,2.071011428);(272.1286684,51.78826062) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,1.232671584);(55.05477522,0.8723368997);(67.01838972,1.584315823);(70.06567426,2.122942428);(72.08132432,22.10850448);(79.01838972,0.566572316);(98.06058888,2.777703476);(110.0605889,0.7307763041);(112.0762389,0.8358470205);(120.0449388,1.511644697);(122.0605889,1.26492086);(123.0446045,0.9899022619);(124.0762389,2.154200928);(134.0605889,6.129984478);(136.0762389,4.888018915);(137.0602545,0.8945772563);(146.0605889,0.8001543676);(147.0446045,2.518857989);(148.0762389,1.079644049);(150.091889,2.791854648);(161.0602545,1.449419395);(171.0446045,0.9229381354);(173.0602545,8.905026843);(175.0759046,0.7423785932);(201.0551691,9.377450509);(230.0817182,0.6725368098);(240.1024537,0.5942163699);(242.1181038,2.969690392);(254.1181038,1.877072434);(256.0973683,0.6454896946);(272.1286684,13.98835004) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,5.85439055);(43.05477522,8.51151927);(45.07042529,1.883670665);(51.0234751,5.121387118);(53.03912516,1.870249793);(55.01838972,1.415904449);(55.05477522,6.498794439);(56.05002419,1.052081235);(65.03912516,0.8625884575);(66.03437413,0.8962611753);(67.01838972,3.268844565);(68.05002419,0.8476326511);(70.06567426,8.973174923);(72.08132432,15.17847805);(75.0234751,1.295207022);(77.03912516,1.602267404);(98.06058888,1.664597709);(103.0547752,1.43052434);(120.0449388,0.9078784475);(122.0605889,0.8950160256);(123.0446045,1.181670442);(127.0547752,7.847393553);(129.0704253,1.417954458);(143.0496898,5.199156027);(147.0446045,2.864931979);(155.0496898,2.283298314);(161.0602545,0.84464497);(171.0446045,2.31748828);(173.0602545,4.132809328);(184.0762389,0.8584529364);(201.0551691,1.021731423) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,1.074744716);(29.00273965,0.2898481524);(29.03912516,0.2051740116);(41.03912516,0.2786605185);(44.99765427,0.7722388137);(47.01330434,0.1055022559);(55.05477522,0.0963742384);(70.06567426,3.563200896);(95.01330434,0.1142194544);(96.04493881,0.8655712472);(98.06058888,0.6945849268);(108.0449388,0.2367613825);(110.0605889,0.93415271);(121.0289544,0.1475083707);(135.0446045,0.250045926);(153.0340398,0.1177181579);(159.0446045,0.8003298614);(161.0602545,0.5005305322);(173.0602545,0.4466279327);(199.0395191,4.308261344);(201.0551691,0.1741749264);(216.0660682,0.1319892827);(222.091889,0.3555483564);(224.1075391,2.08083946);(226.1231891,0.3565108841);(240.1024537,1.540818506);(242.0817182,0.168573243);(244.0973683,0.4512623816);(252.1024537,1.124287404);(254.0817182,0.1369417563);(270.1130184,77.67699835) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,1.51417633);(41.03912516,1.22429543);(43.05477522,0.3874796163);(55.05477522,0.4595049021);(68.05002419,0.5002536773);(70.06567426,26.86637682);(94.02928875,0.3863480135);(96.04493881,3.309026354);(98.06058888,2.36668901);(108.0449388,0.6283916402);(110.0605889,3.157472529);(135.0446045,0.4837573809);(153.0340398,0.6251266176);(155.0496898,0.4952696691);(159.0446045,0.7560215111);(161.0602545,0.6131883157);(171.0446045,0.859745351);(173.0602545,2.558248133);(183.0446045,0.3574797021);(199.0395191,8.204239078);(201.0551691,0.4702581541);(203.0708192,0.7198021277);(222.091889,0.8390684393);(224.1075391,3.873931118);(226.1231891,0.432059305);(240.1024537,2.298651276);(242.0817182,0.4837150942);(244.0973683,0.598362904);(252.1024537,6.228699535);(254.0817182,1.186734074);(270.1130184,27.11562789) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,1.986372752);(39.0234751,1.097634712);(41.00273965,1.33393831);(41.03912516,2.632241584);(42.03437413,3.562097874);(43.05477522,0.9113140973);(44.05002419,2.467479638);(53.03912516,2.069441924);(54.03437413,14.10499192);(56.05002419,1.661815042);(68.05002419,1.887567624);(70.06567426,33.19912514);(82.02928875,3.176409796);(94.02928875,1.089530348);(96.04493881,2.435611646);(98.06058888,1.504168714);(108.0449388,1.41263112);(110.0605889,4.046464886);(121.0289544,1.200738643);(129.0340398,1.127349375);(153.0340398,1.047459398);(155.0496898,1.332730971);(159.0446045,1.292770092);(169.0289544,1.059995646);(171.0446045,0.9347439838);(183.0446045,1.742354912);(199.0395191,5.634852531);(226.0504181,0.9536503795);(228.0660682,0.9349919717);(240.0660682,1.023681875);(252.1024537,1.135843088) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (201.05462,9.95);(201.05462,9.95);(201.05462,9.95);(201.05462,9.95);(201.05462,9.95);(201.05462,9.95);(201.05462,9.95);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(242.11756,6.84);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (70.06513,17.28);(70.06513,17.28);(70.06513,17.28);(70.06513,17.28);(72.08078,15.23);(72.08078,15.23);(72.08078,15.23);(72.08078,15.23);(124.07569,7.22);(124.07569,7.22);(131.04914,6.8);(131.04914,6.8);(131.04914,6.8);(159.04406,11.69);(159.04406,11.69);(159.04406,11.69);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(161.05971,37.72);(163.07536,10.57);(163.07536,10.57);(163.07536,10.57);(163.07536,10.57);(163.07536,10.57);(171.04406,7.05);(171.04406,7.05);(171.04406,7.05);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(173.05971,41.62);(201.05462,36.86);(201.05462,36.86);(201.05462,36.86);(201.05462,36.86);(201.05462,36.86);(201.05462,36.86);(201.05462,36.86);(226.12264,19.39);(226.12264,19.39);(228.13829,13.58);(230.08117,12.72);(240.10191,14.03);(240.10191,14.03);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(242.11756,38.66);(244.09682,10.65);(244.09682,10.65);(244.09682,10.65);(244.09682,10.65);(244.13321,8.24);(244.13321,8.24);(254.11756,8.86);(254.11756,8.86);(254.11756,8.86);(254.11756,8.86);(254.11756,8.86);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0);(272.12812,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.05423,13.24);(70.06513,100.0);(70.06513,100.0);(70.06513,100.0);(70.06513,100.0);(72.08078,17.14);(72.08078,17.14);(72.08078,17.14);(72.08078,17.14);(75.02293,14.65);(80.04948,22.72);(89.03858,35.9);(89.03858,35.9);(91.05423,55.41);(91.05423,55.41);(91.05423,55.41);(101.03858,12.21);(103.05423,10.47);(115.05423,13.8);(119.04914,11.68);(119.04914,11.68);(125.03858,23.18);(129.06988,22.63);(135.04406,10.03);(135.04406,10.03);(135.04406,10.03);(147.04406,10.35);(155.04914,20.33);(155.04914,20.33);(155.04914,20.33);(159.04406,22.74);(159.04406,22.74);(159.04406,22.74);(171.04406,20.31);(171.04406,20.31);(171.04406,20.31);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(173.05971,56.38);(183.04406,18.46);(185.05971,22.62);(185.05971,22.62);(186.09134,77.8);(186.09134,77.8);(199.03897,10.4);(201.05462,12.7);(201.05462,12.7);(201.05462,12.7);(201.05462,12.7);(201.05462,12.7);(201.05462,12.7);(201.05462,12.7);(230.08117,21.69);(232.09682,11.75);(240.10191,12.31);(240.10191,12.31);(244.09682,16.54);(244.09682,16.54);(244.09682,16.54);(244.09682,16.54);(254.11756,10.81);(254.11756,10.81);(254.11756,10.81);(254.11756,10.81);(254.11756,10.81);(270.11247,17.72);(270.11247,17.72);(270.11247,17.72);(270.11247,17.72);(270.11247,17.72) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (66.03492,4.06);(66.03492,4.06);(68.05057,3.97);(110.06114,7.41);(110.06114,7.41);(110.06114,7.41);(159.04515,11.86);(159.04515,11.86);(159.04515,11.86);(159.04515,11.86);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(161.0608,8.95);(173.0608,18.05);(173.0608,18.05);(173.0608,18.05);(173.0608,18.05);(173.0608,18.05);(173.0608,18.05);(238.08735,6.28);(238.08735,6.28);(240.103,9.33);(240.103,9.33);(240.103,9.33);(240.103,9.33);(240.103,9.33);(240.103,9.33);(240.103,9.33);(242.11865,4.26);(242.11865,4.26);(252.103,4.29);(252.103,4.29);(252.103,4.29);(252.103,4.29);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(254.08227,52.43);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0);(270.11357,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (66.03492,10.28);(66.03492,10.28);(68.05057,8.68);(117.03459,14.44);(117.03459,14.44);(135.04515,12.22);(135.04515,12.22);(147.04515,80.26);(147.04515,80.26);(147.04515,80.26);(147.04515,80.26);(147.04515,80.26);(147.04515,80.26);(159.04515,11.15);(159.04515,11.15);(159.04515,11.15);(159.04515,11.15);(168.04549,8.15);(169.0295,15.2);(169.0295,15.2);(170.06114,8.95);(171.04515,14.66);(171.04515,14.66);(171.04515,14.66);(172.07679,12.9);(172.07679,12.9);(172.07679,12.9);(172.07679,12.9);(174.09244,11.88);(184.07679,8.67);(184.07679,8.67);(198.01967,8.87);(199.04007,10.13);(199.04007,10.13);(201.05572,9.59);(201.05572,9.59);(201.05572,9.59);(201.05572,9.59);(201.05572,9.59);(212.03532,18.06);(212.03532,18.06);(214.05097,21.61);(214.05097,21.61);(214.05097,21.61);(214.05097,21.61);(214.05097,21.61);(214.05097,21.61);(226.05097,7.1);(226.05097,7.1);(228.06662,31.28);(228.06662,31.28);(228.06662,31.28);(228.06662,31.28);(228.06662,31.28);(228.06662,31.28);(238.08735,7.52);(238.08735,7.52);(240.06662,31.98);(240.06662,31.98);(240.103,28.2);(240.103,28.2);(240.103,28.2);(240.103,28.2);(240.103,28.2);(240.103,28.2);(240.103,28.2);(242.08227,39.59);(242.08227,39.59);(242.08227,39.59);(242.08227,39.59);(244.09792,10.29);(244.09792,10.29);(244.09792,10.29);(244.09792,10.29);(244.09792,10.29);(252.103,8.06);(252.103,8.06);(252.103,8.06);(252.103,8.06);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(254.08227,50.4);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0);(268.09792,100.0) |
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