Perlolyrine
precursor
Showing entry for Perlolyrine
Identification
- PhytoHub ID
- PHUB000832
- Name
- Perlolyrine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 264.284
- Monoisotopic Mass
- 264.089877634
- Chemical Formula
- C16H12N2O2
- IUPAC Name
- (5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol
- InChI Key
- KFUCYPGCMLPUMT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2
- SMILES
OCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C21
- Structure
Structure for Perlolyrine
Calculated Properties
- Solubility (ALOGPS)
- 8.92e-02 g/l
- LogS (ALOGPS)
- -3.47
- LogP (ALOGPS)
- 2.66
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 62.05
- Refractivity
- 75.1638
- Polarizability
- 28.58897399125243
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 2.788123060421007
- pKa (strongest acidic)
- 12.433887143113585
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Harmala alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Harmala alkaloids
- Alternative Parent Names
- ["Aromatic alcohols", "Azacyclic compounds", "Benzenoids", "Beta carbolines", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Indoles", "Organonitrogen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Primary alcohols", "Pyridines and derivatives", "Pyrroles"]
- External Descriptor Annotations
- ["Indole alkaloids", "organic molecular entity"]
- Substituent Names
- ["Alcohol", "Aromatic alcohol", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Beta-carboline", "Furan", "Harman", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Primary alcohol", "Pyridine", "Pyridoindole", "Pyrrole"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,2.255639854);(69.03348852,2.455170068);(117.0572968,1.922763449);(141.0572968,1.90417716);(168.0681946,4.036210057);(170.0838438,1.804879204);(186.0423736,3.460600328);(192.0681946,1.887055658);(206.0838438,1.886613824);(210.0423736,2.698460567);(221.047125,1.878514067);(222.0423736,1.896293834);(222.0549496,2.289773703);(223.0501982,1.710870383);(223.0627742,2.836391656);(224.0705988,3.023248868);(234.0423736,2.498259636);(234.0787579,3.479509142);(235.0501982,1.935388242);(236.0580228,7.620988661);(237.0658474,2.034745412);(238.073672,4.617036112);(239.0814966,2.04459443);(246.0787579,9.158355672);(247.0627742,1.92798468);(247.0818916,1.724799799);(247.0865825,5.167347456);(248.0580228,4.310079286);(249.0658474,5.915287484);(263.0814966,2.609536574);(264.0893212,7.009424732) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (59.03115062,1.279426477);(71.03115062,1.8608071);(73.04679982,10.40395594);(74.04796012,0.8902273528);(74.05462442,1.36676902);(75.02606472,1.432321204);(75.06244902,2.031959967);(89.04171392,2.817167365);(91.05736312,1.086315973);(103.0573631,0.8055801944);(127.0573631,0.7074251542);(141.0730123,1.010243447);(168.0681946,0.9385625091);(179.06037,0.7690065391);(192.0681946,0.8094500268);(193.0760192,0.7956056573);(205.0760192,1.208585941);(206.0838438,0.9615264711);(246.0787579,1.024518947);(247.0865825,8.031546728);(248.0897187,1.513791962);(263.0814966,1.407065238);(264.0893212,0.916207333);(265.0971458,0.8478738867);(308.0975466,0.8407364962);(310.1131958,0.7054532731);(320.0975466,1.140651063);(321.1053712,3.778735083);(322.1078508,0.9929680964);(335.1210204,0.6937651413);(336.128845,1.205192231) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,0.6720717363);(31.01783932,0.9179203296);(39.02292522,0.8426569796);(69.03348852,0.8110440345);(93.05729682,0.7950964735);(117.0572968,0.7824580931);(127.0416476,0.7425587763);(129.0572968,0.9284368049);(168.0681946,1.408112294);(179.06037,0.937940358);(186.0423736,0.8624981294);(192.0681946,1.21440663);(204.0681946,0.9126977686);(205.0760192,1.569204335);(206.0838438,1.707582033);(210.0423736,0.835287027);(222.0423736,0.6845307932);(224.0705988,0.8461510119);(234.0423736,1.051670707);(234.0787579,1.415967258);(235.0501982,0.7720832285);(236.0580228,2.547506994);(237.0784234,1.150480626);(238.073672,1.469049153);(246.0787579,3.639911646);(247.0818916,0.6855072133);(247.0865825,2.261859172);(248.0580228,1.898552457);(249.0658474,2.472516518);(263.0814966,1.140836263);(264.0893212,2.769279047) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,0.6720717363);(31.01783932,0.9179203296);(39.02292522,0.8426569796);(69.03348852,0.8110440345);(93.05729682,0.7950964735);(117.0572968,0.7824580931);(127.0416476,0.7425587763);(129.0572968,0.9284368049);(168.0681946,1.408112294);(179.06037,0.937940358);(186.0423736,0.8624981294);(192.0681946,1.21440663);(204.0681946,0.9126977686);(205.0760192,1.569204335);(206.0838438,1.707582033);(210.0423736,0.835287027);(222.0423736,0.6845307932);(224.0705988,0.8461510119);(234.0423736,1.051670707);(234.0787579,1.415967258);(235.0501982,0.7720832285);(236.0580228,2.547506994);(237.0784234,1.150480626);(238.073672,1.469049153);(246.0787579,3.639911646);(247.0818916,0.6855072133);(247.0865825,2.261859172);(248.0580228,1.898552457);(249.0658474,2.472516518);(263.0814966,1.140836263);(264.0893212,2.769279047) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (31.01838972,0.1526530536);(33.03403978,0.0648156316);(41.03912516,0.0946120165);(51.0234751,0.0633204582);(53.03912516,0.0556557161);(67.01838972,0.6244285221);(69.03403978,0.213506483);(73.0289544,0.0562803087);(97.0289544,0.0958967824);(130.0656743,0.068113147);(142.0656743,0.0842898453);(157.0765733,0.0539453772);(167.0609232,0.6522087231);(193.0765733,0.0705139543);(203.0609232,0.1765426908);(205.0765733,0.0753208985);(209.0714879,0.2365643506);(211.087138,0.1695561548);(213.0664025,0.0752502272);(219.0558378,0.0700714204);(223.087138,0.0782191167);(233.0714879,1.690458697);(235.087138,0.485264596);(236.0711536,0.1230314833);(237.0664025,0.0547100039);(238.0868036,0.6177433014);(239.0820526,0.1354366576);(247.087138,16.89053467);(248.0711536,1.183617217);(249.0664025,0.4068137632);(265.0977027,75.18062473) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (67.01838972,0.6681517342);(69.03403978,0.3621679546);(71.04968984,0.6040881816);(97.0289544,2.380985601);(109.0289544,0.4466188165);(130.0656743,0.503647016);(140.0500242,1.584317501);(142.0656743,1.560177098);(167.0609232,3.691404197);(169.0765733,1.059853348);(203.0609232,0.7996389342);(205.0765733,2.251234374);(206.0605889,0.5389453784);(207.0922234,1.808165594);(209.1078734,1.218499216);(220.0762389,1.788561685);(222.0555035,0.4583313997);(223.087138,0.836450521);(224.0711536,0.7771004658);(233.0714879,4.768948278);(234.0555035,1.946595729);(235.0507525,0.3511870665);(235.087138,0.9132154256);(236.0711536,1.687122567);(237.0664025,1.072727105);(238.0868036,3.892374596);(239.0820526,1.523799705);(247.087138,20.68801281);(248.0711536,2.239493257);(249.0664025,1.487840654);(265.0977027,36.09034379) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.195442556);(51.0234751,2.753303368);(53.03912516,2.194608319);(55.01838972,3.088954645);(55.05477522,1.42262332);(67.01838972,6.438425437);(69.03403978,1.977561543);(97.0289544,1.349531211);(128.0500242,1.358463806);(130.0656743,2.48020135);(140.0500242,7.505920987);(142.0656743,2.662977351);(155.0609232,4.830448686);(157.0765733,1.204160594);(167.0609232,14.46104017);(178.0656743,1.351566424);(191.0609232,3.16872918);(193.0765733,4.293183564);(194.0605889,1.423068432);(203.0609232,4.458113942);(205.0765733,4.511035208);(206.0605889,1.496852278);(207.0558378,1.446468112);(219.0558378,6.283799676);(221.0714879,3.625073278);(223.087138,1.685080103);(233.0714879,3.319998603);(239.0820526,1.054096794);(247.087138,3.122573238);(248.0711536,1.49266063);(249.0664025,1.344037194) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1289096051);(29.00273965,0.5104286907);(31.01838972,0.7576350409);(41.00273965,3.148657667);(43.01838972,0.1643242042);(56.99765427,0.2665631199);(67.01838972,0.3518811608);(71.01330434,0.2941807154);(73.0289544,0.1404451027);(95.01330434,0.2180070272);(97.0289544,0.1751238441);(165.0452732,0.4622470363);(167.0609232,3.264870076);(177.0452732,0.4465004077);(191.0609232,0.1472172228);(193.0401878,0.222921138);(195.0558378,0.0907494863);(201.0452732,0.1825113015);(203.0609232,4.285460802);(205.0765733,2.273074214);(207.0558378,0.2204664356);(207.0922234,0.1226311434);(209.0714879,0.1890883117);(222.0555035,0.3200173981);(231.0558378,1.256447151);(233.0714879,3.061040172);(236.0711536,0.0981592585);(237.0664025,0.2187150504);(245.0714879,4.312175726);(247.0507525,0.271807284);(263.0820526,72.39774421) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.4736162211);(29.00273965,0.7743297119);(31.01838972,0.6372440611);(43.01838972,0.4429286539);(53.00273965,0.3052593205);(55.01838972,0.6553911289);(67.01838972,0.7815482284);(69.03403978,0.1910778197);(95.01330434,1.069914138);(97.0289544,0.9904655996);(165.0452732,1.605640616);(167.0609232,7.932903136);(177.0452732,0.1787264766);(179.0609232,0.6666937537);(191.0609232,0.2558122335);(203.0609232,0.7709986573);(204.0449388,0.2566545497);(205.0765733,0.7168008453);(206.0605889,0.2166556204);(207.0558378,0.216224485);(207.0922234,0.4258546228);(215.0609232,0.17059479);(229.0401878,0.1743166757);(231.0558378,11.3814373);(233.0714879,22.44471449);(235.0507525,0.8293451876);(236.0711536,0.2818439454);(237.0664025,0.5832333511);(245.0714879,17.45902493);(247.0507525,0.6215081757);(263.0820526,26.48924127) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,3.884319287);(31.01838972,1.565487285);(41.00273965,1.85277257);(51.0234751,1.253826299);(53.00273965,5.489346066);(55.01838972,2.363523095);(65.00273965,1.819850627);(67.01838972,2.044677456);(95.01330434,1.326808896);(140.0500242,1.396365053);(165.0452732,5.484053406);(167.0609232,6.942631788);(189.0452732,2.87119345);(191.0245377,1.109528422);(191.0609232,3.131005107);(193.0401878,3.941014202);(195.0558378,1.225874901);(201.0452732,7.218857923);(203.0609232,8.411185187);(205.0765733,1.78508002);(207.0558378,8.657770213);(207.0922234,1.265690699);(209.0714879,1.248696068);(217.0401878,8.225121335);(219.0558378,4.080747258);(221.0714879,1.636083812);(231.0558378,2.677317327);(233.0714879,1.12736031);(235.0507525,1.394619062);(237.0664025,1.450610891);(245.0714879,3.118581985) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (233.07204,55.08);(233.07204,55.08);(233.07204,55.08);(233.07204,55.08);(233.07204,55.08);(233.07204,55.08);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (167.06147,11.95);(233.07204,44.53);(233.07204,44.53);(233.07204,44.53);(233.07204,44.53);(233.07204,44.53);(233.07204,44.53);(245.07204,17.52);(245.07204,17.52);(245.07204,17.52);(245.07204,17.52);(245.07204,17.52);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0);(263.0826,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,14.6);(65.00329,15.64);(67.01894,14.55);(67.01894,14.55);(68.01419,20.6);(92.01419,41.81);(116.05057,13.61);(122.02475,25.6);(122.02475,25.6);(122.02475,25.6);(122.02475,25.6);(122.02475,25.6);(122.02475,25.6);(128.05057,15.31);(134.02475,16.45);(134.02475,16.45);(140.05057,100.0);(140.05057,100.0);(140.05057,100.0);(144.08187,41.88);(153.04582,40.36);(167.06147,54.78);(179.06147,82.22);(185.03565,35.75);(191.06147,23.31);(191.06147,23.31);(193.04074,30.4);(233.07204,93.53);(233.07204,93.53);(233.07204,93.53);(233.07204,93.53);(233.07204,93.53);(233.07204,93.53);(245.07204,20.3);(245.07204,20.3);(245.07204,20.3);(245.07204,20.3);(245.07204,20.3);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04);(263.0826,21.04) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (169.07602,14.84);(169.07602,14.84);(169.07602,14.84);(169.07602,14.84);(197.07094,11.95);(197.07094,11.95);(247.08659,11.96);(247.08659,11.96);(247.08659,11.96);(247.08659,11.96);(247.08659,11.96);(247.08659,11.96);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0);(265.09715,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (130.06513,33.97);(130.06513,33.97);(130.06513,33.97);(142.06513,29.96);(142.06513,29.96);(142.06513,29.96);(142.06513,29.96);(169.07602,52.81);(169.07602,52.81);(169.07602,52.81);(169.07602,52.81);(179.06037,73.62);(181.07602,36.83);(181.07602,36.83);(193.07602,24.0);(195.05529,30.03);(197.07094,37.97);(197.07094,37.97);(205.07602,44.96);(205.07602,44.96);(205.07602,44.96);(207.09167,59.75);(209.10732,32.85);(217.07602,39.66);(219.05529,15.71);(219.09167,39.46);(221.07094,26.1);(221.07094,26.1);(223.08659,18.43);(223.08659,18.43);(223.08659,18.43);(229.07602,15.24);(233.07094,32.28);(233.07094,32.28);(233.07094,32.28);(233.07094,32.28);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(235.08659,100.0);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(237.10224,71.49);(247.08659,19.4);(247.08659,19.4);(247.08659,19.4);(247.08659,19.4);(247.08659,19.4);(247.08659,19.4);(248.0706,18.64);(248.0706,18.64);(248.0706,18.64);(248.0706,18.64);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(263.0815,44.92);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37);(265.09715,22.37) |
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