Dillapiole
precursor
Showing entry for Dillapiole
Identification
- PhytoHub ID
- PHUB001676
- Name
- Dillapiole
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 222.24
- Monoisotopic Mass
- 222.089208931
- Chemical Formula
- C12H14O4
- IUPAC Name
- 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
- InChI Key
- LIKYNOPXHGPMIH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
- SMILES
COC1=C(OC)C(CC=C)=CC2=C1OCO2
- Structure
Structure for Dillapiole
Calculated Properties
- Solubility (ALOGPS)
- 6.46e-01 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- 2.33
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 36.92
- Refractivity
- 59.0386
- Polarizability
- 23.00074443483789
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.401145947371453
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["benzodioxoles"]
- Substituent Names
- ["Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.007258142);(27.02292522,2.110259251);(41.03857442,1.299597795);(84.02057802,0.9623155874);(109.0647869,1.071640524);(132.020578,1.108409152);(133.0284026,1.831870796);(134.0362272,1.655989675);(135.0440518,1.041643975);(136.0518764,2.002924583);(137.059701,2.622558264);(138.0675256,2.055055311);(165.0546151,0.9954341226);(174.0675256,1.125774453);(176.0831748,1.389120243);(177.0546151,1.535739286);(178.0624397,1.840655863);(179.0702643,2.216195063);(190.0624397,3.205069377);(191.0702643,2.999398414);(192.0780889,6.144765222);(193.0859135,1.971382487);(194.0573538,1.348132089);(194.0937381,2.389053616);(195.0651784,1.812166513);(196.073003,0.9890033255);(204.0780889,1.677372557);(206.0573538,3.449558217);(207.0651784,5.675182168);(221.0808276,0.9680882315);(222.0886522,3.282810048) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.007258142);(27.02292522,2.110259251);(41.03857442,1.299597795);(84.02057802,0.9623155874);(109.0647869,1.071640524);(132.020578,1.108409152);(133.0284026,1.831870796);(134.0362272,1.655989675);(135.0440518,1.041643975);(136.0518764,2.002924583);(137.059701,2.622558264);(138.0675256,2.055055311);(165.0546151,0.9954341226);(174.0675256,1.125774453);(176.0831748,1.389120243);(177.0546151,1.535739286);(178.0624397,1.840655863);(179.0702643,2.216195063);(190.0624397,3.205069377);(191.0702643,2.999398414);(192.0780889,6.144765222);(193.0859135,1.971382487);(194.0573538,1.348132089);(194.0937381,2.389053616);(195.0651784,1.812166513);(196.073003,0.9890033255);(204.0780889,1.677372557);(206.0573538,3.449558217);(207.0651784,5.675182168);(221.0808276,0.9680882315);(222.0886522,3.282810048) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.1339979444);(27.0234751,0.2139290253);(31.01838972,0.085974797);(41.03912516,1.74656666);(44.99765427,0.0543781305);(47.01330434,0.3005615685);(49.0289544,0.0614269447);(51.0234751,0.0264825874);(65.03912516,0.0246741869);(95.04968984,0.0826004556);(129.0551691,0.0053197923);(135.0446045,0.1072952737);(137.0602545,0.0906149626);(145.0653399,0.0681036637);(147.08099,0.0066787874);(151.0759046,0.0057698385);(161.0602545,0.1025967595);(163.0759046,0.0902641071);(175.0395191,0.0079054699);(175.0759046,0.8317754782);(177.0551691,0.1575483543);(177.0915547,0.5275929851);(179.1072047,0.2533488345);(181.0500838,0.0548362344);(183.0657338,1.121366209);(191.0708192,3.257690514);(193.0864693,7.096709858);(197.0813839,1.233404207);(205.0864693,0.0814357969);(207.0657338,6.995375303);(223.097034,75.17377527) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,1.256549554);(41.03912516,12.23921695);(44.99765427,0.0527288704);(47.01330434,0.1637141208);(49.0289544,0.0564593552);(51.0234751,0.3789447428);(65.03912516,0.5236161914);(95.04968984,0.2396019696);(121.0289544,0.0710568444);(129.0551691,0.257835641);(135.0446045,0.855875221);(137.0602545,0.412315508);(145.0653399,0.3487053433);(147.08099,0.2855556145);(151.0759046,0.0570624294);(153.0551691,0.096172701);(161.0602545,0.4344720385);(163.0759046,0.6071396452);(167.0708192,0.1079817514);(175.0759046,1.580338997);(177.0551691,0.9706992806);(177.0915547,1.716999974);(179.1072047,0.4472896111);(181.0500838,0.1092660429);(183.0657338,5.051873615);(191.0708192,6.0014045);(193.0864693,6.092544295);(197.0813839,1.12254362);(205.0864693,0.59869066);(207.0657338,14.1802894);(223.097034,43.68305551) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,11.42173669);(51.0234751,7.134016223);(53.03912516,0.7211725228);(65.03912516,2.801269332);(75.0234751,2.568049556);(77.03912516,1.982665815);(87.04460446,0.6462052662);(89.03912516,7.915131885);(91.05477522,3.96260574);(97.0289544,1.009964225);(105.0340398,1.186001954);(107.0496898,1.424712688);(121.0289544,2.766653419);(121.0653399,0.8612074599);(129.0340398,0.6624640932);(131.0496898,0.7272499852);(135.0446045,3.059909726);(137.0602545,1.424299538);(139.0759046,0.746066821);(145.0653399,6.361387672);(147.08099,1.685669617);(151.0759046,0.713200287);(161.0602545,7.338916903);(163.0759046,8.112169623);(175.0759046,4.335172712);(177.0551691,7.569250992);(177.0915547,1.285633771);(183.0657338,1.075802072);(191.0708192,1.643570283);(193.0864693,2.74396302);(207.0657338,4.113880105) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.2500223943);(29.00273965,0.0399282196);(31.01838972,0.2790827431);(39.0234751,0.2547350165);(44.99765427,0.5852789202);(47.01330434,0.1161290549);(63.0234751,0.0025620433);(89.03912516,0.0023354052);(93.03403978,0.0042167852);(95.01330434,0.0022717765);(127.0395191,0.0041913422);(133.0289544,0.0347927633);(135.0446045,0.2670264246);(145.0653399,0.0097076432);(151.0395191,0.0198512427);(159.0446045,0.0795615441);(161.0602545,0.0792871593);(173.023869,0.0049161814);(173.0602545,0.2671307896);(175.0395191,0.1004489258);(175.0759046,1.480522044);(177.0915547,0.4490443335);(179.0344337,0.0299592873);(181.0500838,1.067003965);(189.0187836,0.013981581);(189.0551691,1.024662234);(191.0708192,1.832948618);(195.0657338,0.3121546442);(203.0708192,0.1230591803);(205.0500838,2.766895993);(221.0813839,88.49629174) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6278281659);(29.00273965,0.1028071246);(31.01838972,0.2362984409);(39.0234751,0.2952165046);(44.99765427,0.1494386737);(47.01330434,0.1516730545);(63.0234751,0.1474101834);(87.0234751,0.0719917323);(89.03912516,0.2717430483);(93.03403978,0.506958215);(95.01330434,0.3139976726);(105.0340398,0.1006933516);(133.0289544,4.947548883);(135.0446045,2.658381838);(145.0653399,0.3759497675);(151.0395191,0.4163830315);(159.0446045,1.782816431);(161.0602545,1.738218733);(173.0602545,1.834797797);(175.0395191,2.375916882);(175.0759046,6.65298576);(177.0915547,0.7402966762);(179.0344337,0.3507463996);(181.0500838,3.706143343);(189.0187836,0.4475019557);(189.0551691,2.796960873);(191.0708192,8.228033656);(195.0657338,0.6318169088);(203.0708192,1.955364075);(205.0500838,15.44989135);(221.0813839,39.93418947) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,5.848352869);(39.0234751,0.6991161342);(44.99765427,2.040862047);(49.00782503,0.7450005592);(55.01838972,1.004032303);(59.01330434,0.7503822716);(63.0234751,2.168927388);(71.01330434,4.659428186);(73.00782503,3.965991069);(75.0234751,3.042319103);(85.0289544,0.9914194684);(87.0234751,3.132240443);(89.03912516,6.678937396);(91.05477522,1.049977802);(93.03403978,0.6790222958);(95.01330434,5.706828266);(103.0183897,2.085470624);(105.0340398,3.11547765);(117.0340398,2.748132872);(119.0133043,2.164195809);(119.0496898,1.8608875);(133.0289544,19.77555523);(135.0446045,7.561699294);(145.0289544,1.481745912);(159.008219,0.9217653929);(159.0446045,1.54177113);(161.0602545,1.724660047);(175.0395191,5.378479888);(181.0500838,0.6943230507);(189.0187836,1.992120093);(205.0500838,3.790877907) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (181.04954,4.89);(181.04954,4.89);(181.04954,4.89);(181.04954,4.89);(181.04954,4.89);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(183.06519,19.77);(195.06519,7.94);(195.06519,7.94);(195.06519,7.94);(197.08084,5.18);(197.08084,5.18);(197.08084,5.18);(197.08084,5.18);(197.08084,5.18);(197.08084,5.18);(197.08084,5.18);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0);(223.09649,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,27.68);(41.03858,63.34);(45.03349,26.79);(45.03349,26.79);(51.02293,75.45);(53.03858,31.42);(63.02293,39.7);(65.03858,100.0);(67.05423,18.84);(69.03349,24.01);(73.02841,16.95);(73.02841,16.95);(73.02841,16.95);(79.05423,19.86);(79.05423,19.86);(85.02841,42.37);(85.02841,42.37);(85.02841,42.37);(85.02841,42.37);(85.02841,42.37);(85.02841,42.37);(85.02841,42.37);(87.04406,22.32);(87.04406,22.32);(89.03858,18.88);(93.03349,23.65);(93.03349,23.65);(105.03349,33.12);(105.03349,33.12);(105.03349,33.12);(107.04914,14.87);(107.04914,14.87);(107.04914,14.87);(121.06479,19.3);(121.06479,19.3);(121.06479,19.3);(133.02841,22.97);(133.02841,22.97);(133.02841,22.97);(133.02841,22.97);(133.02841,22.97);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(135.04406,16.34);(149.05971,20.82);(149.05971,20.82);(149.05971,20.82);(165.05462,49.53);(165.05462,49.53);(165.05462,49.53);(177.09101,28.63);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(179.07027,55.48);(181.04954,35.47);(181.04954,35.47);(181.04954,35.47);(181.04954,35.47);(181.04954,35.47);(191.07027,33.69);(191.07027,33.69);(191.07027,33.69);(191.07027,33.69);(191.07027,33.69);(191.07027,33.69);(191.07027,33.69);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(193.08592,24.46);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(207.06519,82.78);(221.08084,39.75);(221.08084,39.75);(221.08084,39.75);(221.08084,39.75);(221.08084,39.75);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43);(223.09649,22.43) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (127.04007,8.3);(127.04007,8.3);(127.04007,8.3);(127.04007,8.3);(133.0295,13.53);(133.0295,13.53);(133.0295,13.53);(133.0295,13.53);(133.0295,13.53);(159.04515,7.46);(159.04515,7.46);(159.04515,7.46);(175.04007,7.12);(175.04007,7.12);(175.04007,7.12);(175.04007,7.12);(175.04007,7.12);(175.04007,7.12);(175.04007,7.12);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(177.05572,9.3);(181.05063,15.04);(181.05063,15.04);(181.05063,15.04);(181.05063,15.04);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(189.05572,47.27);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(191.07137,12.62);(193.08702,7.24);(193.08702,7.24);(193.08702,7.24);(193.08702,7.24);(193.08702,7.24);(195.06628,8.66);(195.06628,8.66);(195.06628,8.66);(195.06628,8.66);(195.06628,8.66);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(205.05063,16.76);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0);(221.08193,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,6.86);(49.00837,29.09);(55.01894,16.73);(63.02402,100.0);(65.03967,20.98);(68.9982,6.93);(77.00329,7.13);(79.01894,9.08);(79.01894,9.08);(93.03459,7.69);(93.03459,7.69);(97.0295,13.79);(97.0295,13.79);(105.03459,16.26);(105.03459,16.26);(107.05024,7.94);(119.01385,8.81);(127.04007,15.55);(127.04007,15.55);(127.04007,15.55);(127.04007,15.55);(133.0295,24.28);(133.0295,24.28);(133.0295,24.28);(133.0295,24.28);(133.0295,24.28);(135.04515,16.93);(135.04515,16.93);(135.04515,16.93);(135.04515,16.93);(161.02442,9.1);(175.04007,36.53);(175.04007,36.53);(175.04007,36.53);(175.04007,36.53);(175.04007,36.53);(175.04007,36.53);(175.04007,36.53);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(177.05572,10.86);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(189.05572,6.75);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(191.07137,20.9);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55);(205.05063,13.55) |
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