Isoestragole
precursor
Showing entry for Isoestragole
Identification
- PhytoHub ID
- PHUB000050
- Name
- Isoestragole
- Systematic Name
- Not Available
- Synonyms
- Anethole
- CAS Number
- Not Available
- Average Mass
- 148.205
- Monoisotopic Mass
- 148.088815006
- Chemical Formula
- C10H12O
- IUPAC Name
- 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
- InChI Key
- RUVINXPYWBROJD-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
- SMILES
COC1=CC=C(\C=C\C)C=C1
- Structure
Structure for Isoestragole
Calculated Properties
- Solubility (ALOGPS)
- 1.77e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 3.40
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 9.23
- Refractivity
- 47.881
- Polarizability
- 17.458738307727003
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.822404266999745
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenol ethers
- Super-class
- Benzenoids
- Sub-class
- Anisoles
- Direct Parent Name
- Anisoles
- Alternative Parent Names
- ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["Monolignols", "anethole"]
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,3.087310653);(39.02292522,1.705153586);(65.03857442,1.804728514);(75.02292522,1.305731701);(77.03857442,2.280727407);(78.04639902,1.534997715);(79.05422362,2.373203542);(89.03857442,2.053253237);(91.05422362,1.838898603);(102.046399,1.343605357);(103.0542236,2.92997052);(104.0620482,2.408622349);(105.0334885,1.287331992);(105.0698728,5.877314186);(106.0413131,1.608972257);(107.0491377,1.66345157);(108.0569623,1.83587824);(116.0620482,2.071730259);(117.0698728,2.221963492);(118.0776974,3.062663967);(119.085522,1.327385755);(120.0569623,3.840911629);(120.0933466,1.508399216);(121.0647869,5.731938463);(122.0726115,3.687359382);(123.0804361,1.962864164);(132.0569623,6.005334262);(133.0647869,11.60709032);(147.0804361,4.27905943);(148.0882607,14.14051293);(149.0916651,1.613635302) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (121.0646,13.94);(148.0837,2.39);(149.0233,2.73);(149.0597,2.31);(149.0959,72.3);(150.0462,6.33) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (121.0645,25.11251125);(148.0837,2.320232023);(149.0232,2.560256026);(149.0596,2.170217022);(149.0959,61.41614161);(150.0461,6.420642064) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (121.0645,38.67613239);(148.0837,2.319768023);(149.0232,2.559744026);(149.0596,1.929807019);(149.0959,48.15518448);(150.0461,6.359364064) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (91.0539,0.7599240076);(93.0695,0.5599440056);(109.0645,0.5799420058);(121.0645,50.73492651);(148.0836,2.139786021);(149.0231,2.489751025);(149.0596,1.559844016);(149.0959,34.79652035);(150.0462,6.379362064) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (91.0539,1.41);(93.0695,0.84);(109.0645,0.92);(121.0645,61.56);(148.0836,1.82);(149.0231,2.31);(149.0596,1.16);(149.0959,23.47);(150.0462,6.51) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (91.0539,2.5);(93.0695,1.25);(109.0645,1.27);(121.0645,68.89);(148.0836,1.61);(149.0231,1.98);(149.0595,0.9);(149.0959,15.08);(150.0462,6.52) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (91.0539,3.91);(93.0695,1.6);(109.0645,1.66);(121.0645,72.92);(134.0724,0.79);(148.0836,1.38);(149.0231,1.85);(149.0959,9.25);(150.0462,6.64) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (91.0538,7.880788079);(93.0695,1.820182018);(109.0645,2.080208021);(119.0602,1.04010401);(121.0645,73.79737974);(134.0723,1.400140014);(148.0835,0.9300930093);(149.0231,1.00010001);(149.0958,3.090309031);(150.0462,6.96069607) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (65.0383,1.16);(77.0383,1.65);(78.0461,0.81);(91.0539,15.57);(92.0573,0.65);(93.0695,1.45);(95.0488,1.19);(105.0444,1.55);(106.041,0.72);(108.0567,0.71);(109.0645,1.59);(115.054,0.96);(119.049,1.18);(119.0602,0.91);(121.0646,60.6);(134.0724,2.53);(150.0462,6.77) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (65.0383,2.660532106);(77.0383,3.600720144);(78.0461,3.400680136);(91.0539,22.69453891);(92.0573,0.6201240248);(93.0695,0.9701940388);(94.041,0.850170034);(95.0488,2.450490098);(103.0539,0.5201040208);(105.0444,3.080616123);(106.041,1.640328066);(108.0567,0.7201440288);(109.0645,0.9401880376);(115.054,1.330266053);(119.0489,2.76055211);(119.0601,0.4900980196);(121.0646,41.88837768);(134.0724,2.610522104);(149.0383,0.450090018);(150.0462,6.321264253) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (51.0227,0.6100610061);(53.0383,0.3200320032);(65.0383,6.03060306);(74.0148,0.2900290029);(76.0304,0.3800380038);(77.0383,5.780578058);(78.0461,11.11111111);(79.0539,0.3700370037);(91.0539,27.51275128);(92.0573,0.5700570057);(93.0695,0.500050005);(94.041,0.9300930093);(95.0488,3.680368037);(98.0148,0.6900690069);(100.0304,0.3200320032);(103.0539,0.6300630063);(105.0444,4.680468047);(106.041,2.160216022);(107.0488,0.4700470047);(108.0567,0.4100410041);(115.0539,1.580158016);(116.0573,0.400040004);(119.0489,3.720372037);(121.0645,19.6019602);(123.0227,0.3200320032);(124.0304,0.300030003);(133.0645,0.300030003);(134.0724,1.450145015);(149.0383,0.5100510051);(150.0462,4.370437044) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (51.0227,1.410141014);(52.0305,0.4400440044);(53.0383,0.4100410041);(63.0226,0.4200420042);(65.0383,10.4710471);(74.0148,0.7800780078);(76.0304,0.6400640064);(77.0383,6.360636064);(78.0461,20.1020102);(79.0539,0.4200420042);(87.0226,0.2900290029);(89.0383,0.4800480048);(91.0539,26.81268127);(92.0573,0.4400440044);(94.041,0.7600760076);(95.0488,3.730373037);(98.0148,1.440144014);(100.0304,0.3400340034);(103.0539,0.600060006);(105.0444,4.700470047);(105.0695,0.300030003);(106.041,1.670167017);(107.0488,0.5700570057);(110.0148,0.2900290029);(111.0227,0.300030003);(115.054,1.610161016);(116.0574,0.3400340034);(119.0489,2.510251025);(121.0645,7.230723072);(122.0149,0.4300430043);(123.0226,0.3200320032);(124.0305,0.3200320032);(134.0724,0.4600460046);(149.0384,0.4400440044);(150.0462,2.160216022) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (50.015,0.3100930279);(51.0227,3.140942283);(52.0305,1.660498149);(53.0384,0.300090027);(62.0149,0.2500750225);(63.0227,1.720516155);(65.0368,0.3901170351);(65.0383,16.77503251);(66.0462,0.300090027);(74.0148,1.760528158);(75.0226,0.300090027);(76.0304,0.8402520756);(77.0383,5.351605482);(78.0441,0.3401020306);(78.0461,25.20756227);(79.0495,0.3200960288);(79.0539,0.4101230369);(86.0148,0.3200960288);(87.0226,0.4701410423);(89.0382,1.150345104);(90.0461,0.2500750225);(91.0539,19.39581875);(92.0572,0.300090027);(94.041,0.500150045);(95.0488,2.970891267);(98.0148,2.470741222);(99.0227,0.2600780234);(103.0539,0.700210063);(104.0572,0.4201260378);(105.0444,3.801140342);(106.041,0.5901770531);(107.0488,0.6201860558);(110.0148,0.7602280684);(111.0227,0.4601380414);(115.054,1.44043213);(116.0573,0.3401020306);(119.0489,0.6601980594);(121.0646,1.160348104);(122.0148,0.7702310693);(123.0227,0.2700810243);(150.0462,0.5401620486) | |
| LC-MS/MS | n/a | positive | low | View Spectrum | (121.0645,100.0) | |
| LC-MS/MS | n/a | positive | low | View Spectrum | (77.1,2.03);(91.0,19.42);(93.0,78.56) | |
| LC-MS/MS | n/a | positive | low | View Spectrum | (77.1,100.0) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (77.0382,1.64);(91.0539,10.78);(93.0695,1.19);(95.0488,1.13);(105.0444,1.49);(121.0645,78.12);(122.0678,5.65) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (65.0383,0.93);(77.0382,3.39);(78.0461,1.94);(91.0539,15.77);(92.0572,0.73);(93.0695,1.14);(95.0488,2.26);(105.0444,3.03);(106.041,1.53);(121.0645,64.37);(122.0678,4.91) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (65.0383,2.87);(77.0383,6.67);(78.0461,7.92);(91.0539,21.79);(92.0572,1.18);(93.0695,1.0);(95.0488,4.38);(103.0539,0.48);(105.0444,5.61);(106.041,3.02);(121.0645,41.76);(122.0679,3.3) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (51.0227,0.89);(53.0383,0.53);(55.0176,0.3);(65.0383,5.55);(77.0383,8.79);(78.0419,0.54);(78.0461,18.87);(79.0175,0.24);(79.0494,0.98);(91.0539,21.43);(92.0572,1.33);(93.0695,0.68);(95.0488,5.24);(96.0522,0.3);(103.0539,0.4);(105.0444,6.83);(106.041,3.37);(106.0477,0.42);(107.0489,0.48);(121.0645,20.89);(122.0149,0.35);(122.0679,1.59) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (51.0227,2.21);(52.0305,0.64);(53.0383,0.59);(65.0383,9.19);(77.0383,9.19);(78.0461,36.72);(79.0494,1.95);(91.0539,15.83);(92.0572,1.11);(95.0488,4.93);(105.0444,6.45);(106.041,2.35);(106.0478,0.41);(107.0488,0.82);(121.0645,7.03);(122.0679,0.59) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (51.0227,4.06);(52.0305,2.11);(53.0383,0.58);(63.0227,0.9);(65.0383,10.57);(76.0305,0.6);(77.0383,8.0);(78.0461,46.43);(79.0494,2.61);(91.0539,9.62);(92.0573,0.76);(95.0488,4.23);(105.0444,5.47);(106.041,1.04);(107.0489,0.95);(121.0646,2.05) | |
| LC-MS/MS | Orbitrap | positive | low | View Spectrum | (50.0149,1.28);(51.0227,7.91);(52.0305,6.51);(53.0384,0.48);(63.0227,2.53);(65.0383,9.4);(76.0304,1.42);(77.0383,7.75);(78.0441,0.71);(78.0461,44.85);(79.0494,2.51);(91.0539,4.32);(92.0572,0.46);(95.0488,4.09);(105.0444,5.09);(107.0489,0.69) | |
| LC-MS/MS | n/a | positive | low | View Spectrum | (77.0382,1.87);(91.0539,24.89);(93.0696,73.24) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.3404204938);(41.03912516,2.349546899);(51.0234751,0.0525777527);(53.03912516,0.099276406);(55.05477522,0.135359121);(57.03403978,0.0963730477);(65.03912516,0.1517731824);(67.05477522,0.0944708061);(71.04968984,0.2853920249);(73.06533991,0.0633882761);(75.0234751,0.0266359475);(75.08098997,0.0392874852);(77.03912516,0.0264572747);(79.05477522,0.0742542482);(83.04968984,0.0659533081);(85.06533991,0.0236716463);(91.05477522,0.1431896033);(93.07042529,0.1056302697);(95.04968984,0.0955477338);(97.06533991,0.1295868164);(99.08098997,0.0101310416);(103.0547752,0.0924392165);(107.0496898,0.1173197505);(109.0653399,0.9285848572);(117.0704253,4.655115198);(119.0496898,0.1387662224);(119.0860754,1.254047102);(121.0653399,0.2535399907);(123.08099,1.368123816);(133.0653399,0.8998440055);(149.09664,85.88329646) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.221578544);(41.03912516,10.75554882);(51.0234751,0.4061978356);(53.03912516,0.3830132963);(55.05477522,0.5341861064);(57.03403978,0.0936718377);(65.03912516,0.7597301029);(67.05477522,0.3821694237);(71.04968984,0.1785313294);(73.06533991,0.3427103145);(75.0234751,0.4857935258);(75.08098997,0.1585816759);(77.03912516,0.2778645312);(79.05477522,0.4268033688);(83.04968984,0.1510512678);(91.05477522,1.673426072);(93.07042529,0.8389396634);(95.04968984,0.3272327559);(97.06533991,0.4837818351);(99.08098997,0.191429952);(101.0391252,0.1458890939);(103.0547752,0.2567495456);(107.0496898,0.4081829413);(109.0653399,2.245282925);(117.0704253,8.451199517);(119.0496898,0.4051630602);(119.0860754,1.094244412);(121.0653399,1.150373489);(123.08099,2.275879123);(133.0653399,2.636013231);(149.09664,60.85878041) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.427552617);(41.03912516,19.09121369);(43.05477522,0.3198105149);(51.0234751,7.782781339);(53.03912516,2.32611827);(55.01838972,0.1989485742);(55.05477522,1.03446996);(57.03403978,0.2123526857);(65.03912516,5.608227247);(67.05477522,1.580785471);(75.0234751,1.768521127);(77.03912516,4.282413649);(79.01838972,0.4318391654);(79.05477522,1.940900486);(81.03403978,1.380442266);(89.03912516,0.9435181548);(91.05477522,6.125561226);(93.07042529,1.914797246);(95.04968984,0.301817173);(97.06533991,0.2511958671);(101.0391252,1.85390989);(103.0547752,7.636739603);(107.0496898,1.762693829);(109.0653399,2.332538685);(117.0704253,12.9262886);(119.0496898,0.640165367);(119.0860754,3.677081948);(121.0653399,0.3053052159);(123.08099,0.5956167033);(133.0653399,7.808787528);(149.09664,1.537605906) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0659312208);(31.01838972,0.1791606374);(39.0234751,0.0253780365);(41.00273965,0.0017242941);(49.00782503,0.0048115137);(53.03912516,0.0215647135);(55.01838972,0.2677063595);(57.03403978,0.0875439944);(63.0234751,0.0067796098);(65.03912516,0.0277838349);(69.03403978,0.014521568);(71.04968984,0.0043543064);(73.00782503,0.0011579072);(73.06533991,0.0012148598);(75.0234751,0.0049189058);(77.03912516,0.0095340069);(81.03403978,0.0481363284);(89.03912516,0.0099443313);(91.05477522,0.0180397034);(95.04968984,0.0215083927);(97.06533991,0.0106300919);(101.0391252,0.0293347641);(105.0340398,0.0554189442);(107.0496898,0.1640750834);(115.0547752,1.227185419);(117.0340398,0.0180015875);(117.0704253,1.067281961);(119.0496898,0.0466041765);(121.0653399,0.9856982031);(131.0496898,1.239106912);(147.08099,94.33494833) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1842914216);(31.01838972,0.3247538114);(39.0234751,0.1204185112);(49.00782503,0.026940591);(53.03912516,0.1468530481);(55.01838972,0.119986948);(57.03403978,0.0349203884);(63.0234751,0.0367293533);(65.03912516,0.1455748859);(69.03403978,0.0310288525);(71.04968984,0.0155950511);(73.00782503,0.0194359755);(75.0234751,0.1090664743);(77.03912516,0.1159160903);(81.03403978,0.0683358025);(87.0234751,0.0085482664);(89.03912516,0.5341739932);(91.05477522,0.3853131011);(95.04968984,0.1405537641);(97.06533991,0.0425424788);(99.0234751,0.0178240817);(101.0391252,0.5601443158);(105.0340398,1.093561851);(107.0496898,0.4198494081);(115.0547752,3.069013176);(117.0340398,0.1767708579);(117.0704253,3.576441219);(119.0496898,0.5954938659);(121.0653399,4.15887044);(131.0496898,13.70381512);(147.08099,70.01723686) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.3712592725);(39.0234751,1.309495903);(41.00273965,0.6403005779);(49.00782503,0.9298489713);(51.0234751,0.473328644);(53.00273965,0.4068023504);(53.03912516,0.3499366352);(55.01838972,4.554555615);(57.03403978,0.4130301835);(63.0234751,0.4953019297);(65.03912516,1.301775256);(73.00782503,0.4079607628);(75.0234751,2.955718817);(77.03912516,2.688062221);(79.01838972,0.4662301729);(87.0234751,0.4412441438);(89.03912516,4.106447694);(91.05477522,4.362132371);(99.0234751,1.232678521);(101.0027397,0.5362148693);(101.0391252,11.61202627);(103.0183897,0.9107295836);(105.0340398,3.619487783);(107.0496898,1.917548701);(115.0547752,4.416779176);(117.0340398,1.578123536);(117.0704253,8.574330403);(119.0496898,1.176998764);(121.0653399,2.02627931);(131.0496898,32.19024465);(147.08099,3.535126907) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show |
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