Subaphyllin
precursor
Showing entry for Subaphyllin
Identification
- PhytoHub ID
- PHUB000643
- Name
- Subaphyllin
- Systematic Name
- Not Available
- Synonyms
- Feruoylputrescine
- CAS Number
- Not Available
- Average Mass
- 264.325
- Monoisotopic Mass
- 264.147392512
- Chemical Formula
- C14H20N2O3
- IUPAC Name
- (2E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid
- InChI Key
- SFUVCMKSYKHYLD-FNORWQNLSA-N
- InChI Identifier
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+
- SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(O)=NCCCCN
- Structure
Structure for Subaphyllin
Calculated Properties
- Solubility (ALOGPS)
- 1.33e-01 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 1.66
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 88.07000000000001
- Refractivity
- 76.2044
- Polarizability
- 30.094688399519903
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 10.409410734108118
- pKa (strongest acidic)
- 4.688697597670118
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- 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
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Hydroxycinnamic acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Amino acids and derivatives", "Anisoles", "Carbonyl compounds", "Cinnamic acid amides", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monoalkylamines", "Organic oxides", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides", "Styrenes"]
- External Descriptor Annotations
- ["hydroxycinnamic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Amine", "Amino acid or derivatives", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Cinnamic acid amide", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Primary aliphatic amine", "Primary amine", "Secondary carboxylic acid amide", "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 | (28.01817382,7.108226896);(29.02599842,1.201875972);(30.03382302,25.590878);(31.04164762,1.784017973);(32.04947222,1.295312907);(42.03382302,1.783608971);(43.04164762,1.352787693);(44.04947222,1.951629588);(56.04947222,1.478570718);(57.05729682,1.570394445);(58.06512142,2.114598102);(70.06512142,1.706533477);(71.07294602,1.512134857);(72.08077062,2.82498985);(147.0440518,1.947204812);(148.0518764,2.400773116);(149.059701,2.957439254);(150.0675256,1.513219786);(151.0753502,1.642246696);(176.0467905,2.270753588);(177.0546151,10.38430254);(178.0580135,1.188110418);(178.0624397,4.616261254);(179.0702643,4.868649093);(193.0733375,1.203735977);(206.0811621,2.969568586);(219.0889867,1.04141421);(220.0968113,1.340786288);(233.1046359,1.506577477);(234.1124605,2.690345302);(249.1233583,2.183052145) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.01817382,2.05687347);(30.03382302,12.81981014);(31.04164762,0.7579130669);(42.03382302,0.7577393087);(44.04947222,0.8291203277);(56.04947222,0.6504098234);(57.05729682,0.6921552163);(58.06512142,0.9893511509);(70.06512142,0.7557175445);(71.07294602,0.6350371582);(72.08077062,0.9535039145);(73.04679982,2.546673897);(89.04171392,0.961961053);(221.0992248,0.8613037585);(307.1180135,4.259739723);(308.1200082,1.166114593);(319.1836172,0.9922945882);(321.1336627,2.001492589);(322.1289113,2.560908395);(322.1414873,0.7059629616);(323.1308427,0.7108544813);(323.1493119,1.030489704);(335.1785313,0.9891572953);(336.1863559,1.441129332);(337.1523851,0.7585878609);(350.1602097,3.381298792);(351.1622558,1.016306693);(378.1915081,0.9092469493);(392.1945813,0.840416718);(393.2024059,3.925493999);(394.204495,1.285133608) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (28.01817382,3.438284824);(29.02599842,0.7652342434);(30.03382302,12.8555672);(31.04164762,0.7610900018);(42.03382302,1.035889228);(43.04164762,0.7230595863);(44.04947222,0.9156822085);(56.04947222,0.8811493786);(57.05729682,0.6089674143);(58.06512142,0.9319225314);(70.06512142,1.037747309);(72.08077062,0.9275845669);(106.0287371,0.7040949922);(110.0600355,0.6125479308);(147.0440518,1.33698052);(148.0518764,1.42753517);(149.059701,1.594160795);(150.0675256,0.8997828449);(176.0467905,1.323093338);(176.0705988,0.6709738816);(177.0546151,1.890375919);(178.0624397,3.290712772);(178.086248,0.6033780132);(179.0702643,2.848754815);(193.0733375,0.6120047531);(206.0811621,2.461310006);(219.0889867,0.7307442774);(220.0968113,1.104122122);(233.1046359,1.069834545);(234.1124605,2.092232749);(249.1233583,0.8459396519) | |
| LC-MS/MS | LC-ESI-ITTOF | Positive | high | View Spectrum | (114.0914,0.12612613);(115.0891,0.03303303);(145.0276,0.10910911);(152.0697,0.1001001);(177.0546,1.0);(178.0574,0.07507508);(206.1163,0.15615616);(207.1179,0.01601602);(248.126,0.42842843);(249.1297,0.05705706) | |
| LC-MS/MS | LC-ESI-TOF | Positive | high | View Spectrum | (114.091,0.126);(115.089,0.033);(145.028,0.109);(152.07,0.1);(177.055,1.0);(178.057,0.075);(206.116,0.157);(207.118,0.016);(248.126,0.428);(249.13,0.057) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05477522,1.155032943);(58.06567426,0.6169152619);(68.05002419,0.5763956419);(70.06567426,6.137919632);(72.08132432,6.406765336);(77.01397303,0.2495671216);(83.06092322,1.46595778);(85.07657329,3.468687554);(87.09222335,26.18976658);(89.10787342,5.226159763);(115.087138,0.4633740358);(124.0762389,0.3338337507);(125.0602545,0.2954405166);(125.0714879,0.319697742);(127.087138,0.270221788);(129.102788,0.4121432334);(137.0602545,0.4661617064);(141.102788,0.496403649);(149.0602545,2.666369015);(151.0759046,0.255057313);(177.0551691,1.348641728);(179.0708192,0.5967784539);(194.0817182,1.489119237);(206.0817182,0.4353845776);(230.1181038,0.8917955078);(233.1290028,0.4866451608);(234.1130184,0.3992086433);(235.1446528,0.3197138406);(247.1446528,2.94572273);(248.1286684,16.4744075);(265.1552175,17.14071226) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (30.03437413,0.661486398);(55.05477522,5.80346258);(56.05002419,0.8063455672);(58.06567426,0.608475867);(66.03437413,1.365206065);(70.06567426,21.98653631);(72.08132432,7.817699577);(83.06092322,1.415450077);(85.07657329,0.4776066062);(87.09222335,35.30253761);(89.10787342,2.507516959);(119.0496898,0.4434471947);(124.0762389,0.3813566761);(137.0602545,0.6553994479);(139.087138,0.3410043062);(145.0289544,0.5580236519);(149.0602545,3.945324794);(151.0759046,0.3917205915);(161.0602545,0.4385117699);(176.0711536,0.4194457317);(177.0551691,4.172960732);(179.0708192,0.8772035304);(181.0864693,0.4142621208);(194.0817182,0.6855522117);(206.0817182,0.638154794);(218.1181038,0.4829336106);(230.1181038,0.7720588053);(233.1290028,0.3406248867);(247.1446528,0.7248344071);(248.1286684,3.104520926);(265.1552175,1.460336194) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.4992636699);(30.03437413,0.5840275333);(41.03912516,3.240407871);(42.03437413,3.295863784);(43.05477522,1.071689852);(44.05002419,3.625059966);(46.06567426,1.566099927);(51.0234751,1.458890496);(54.03437413,0.5754520334);(55.05477522,11.45799996);(56.05002419,6.189202657);(58.06567426,3.687442997);(60.08132432,0.8498421973);(66.03437413,0.9188185249);(68.05002419,1.103343696);(70.06567426,25.91779745);(72.08132432,6.454843297);(77.03912516,1.07752235);(85.07657329,0.543922648);(87.09222335,9.598030374);(89.10787342,0.7151685393);(107.0496898,1.253394368);(119.0496898,1.739502387);(133.0289544,1.398911515);(135.0446045,0.8901994191);(137.0602545,1.662377668);(139.087138,0.5418650943);(149.0602545,5.784546187);(161.0602545,0.8297825451);(176.0711536,0.7574832756);(178.0504181,0.7112477117) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (16.01872406,1.151812643);(31.01838972,0.2200795312);(41.99798862,0.3887231822);(55.01838972,0.2201192413);(56.05002419,0.4679540424);(58.06567426,1.404842078);(70.06567426,0.4223304545);(85.07657329,0.9887717423);(87.09222335,3.792305748);(113.0714879,0.8413294387);(115.087138,0.5390532642);(125.0714879,0.2011324299);(127.087138,0.4684691561);(135.0446045,0.7787244576);(137.0602545,0.5269749515);(139.0759046,0.212295724);(149.0602545,1.140149891);(174.0555035,0.9747414983);(175.0395191,0.5859222004);(176.0347681,0.4835391053);(177.0551691,4.755231124);(179.0708192,1.849292582);(181.0864693,0.444812634);(192.0660682,5.717089639);(231.1133527,0.3355010379);(233.1290028,0.3418001758);(234.1130184,0.2965533268);(245.1290028,5.956566675);(246.1130184,0.7827554175);(247.1082673,0.8129738754);(263.1395675,62.89815273) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (16.01872406,0.8167446929);(28.01872406,0.9173606265);(41.99798862,2.3582689);(44.01363868,0.8279595457);(56.05002419,0.953756565);(58.06567426,2.916093496);(70.06567426,0.7789234706);(83.06092322,0.8077050243);(85.07657329,2.055961542);(87.09222335,12.65785474);(113.0714879,2.555579878);(115.087138,0.9715204251);(127.087138,2.694806222);(133.0289544,1.21143265);(135.0446045,2.441631062);(137.0602545,1.050108763);(149.0602545,2.513893519);(174.0555035,2.170990747);(175.0395191,3.362940598);(176.0347681,4.200420335);(177.0551691,3.602897014);(181.0864693,0.7911588902);(190.0504181,2.111659153);(192.0660682,9.013257277);(221.1290028,0.7925514082);(231.1133527,1.255756866);(233.1290028,1.029092711);(245.1290028,7.24244823);(246.1130184,1.140969907);(247.1082673,4.835157285);(263.1395675,19.92109845) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (28.01872406,1.280564113);(41.00273965,3.051517417);(41.99798862,19.29566724);(42.03437413,2.135683844);(44.01363868,2.739040106);(56.05002419,1.816175941);(58.06567426,1.659114158);(68.05002419,1.945996501);(70.06567426,5.104665261);(83.06092322,1.354009649);(85.07657329,4.440099894);(87.09222335,4.409428524);(120.0449388,1.593992221);(125.0714879,1.049570862);(127.087138,1.38818592);(133.0289544,3.352456429);(135.0446045,2.520616421);(147.0446045,1.264027704);(148.0398534,1.562454707);(149.0602545,1.28289942);(150.0555035,2.499380902);(160.0398534,3.594431695);(161.023869,1.762120108);(162.0555035,1.743166427);(163.0395191,1.296245265);(174.0555035,2.888623492);(175.0395191,2.349558591);(176.0347681,12.86854173);(177.0551691,1.64680629);(190.0504181,1.615203475);(192.0660682,4.489755692) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.0295,5.74);(121.0295,5.74);(127.08769,10.41);(133.0295,14.05);(137.0608,12.2);(137.0608,12.2);(137.0608,12.2);(137.0608,12.2);(137.0608,12.2);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(139.07645,12.75);(149.0608,32.91);(149.0608,32.91);(149.0608,32.91);(149.0608,32.91);(149.0608,32.91);(149.0608,32.91);(149.0608,32.91);(174.05605,11.69);(245.12955,36.04);(245.12955,36.04);(245.12955,36.04);(245.12955,36.04);(263.14012,100.0);(263.14012,100.0);(263.14012,100.0);(263.14012,100.0);(263.14012,100.0);(263.14012,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,47.52);(41.99854,30.3);(58.02984,16.19);(83.06147,10.12);(85.07712,37.47);(105.03459,14.14);(105.03459,14.14);(105.03459,14.14);(109.07712,30.1);(111.09277,62.38);(121.0295,78.84);(121.0295,78.84);(125.07204,13.71);(127.08769,100.0);(133.0295,79.56);(135.04515,61.38);(135.04515,61.38);(135.04515,61.38);(137.0608,51.5);(137.0608,51.5);(137.0608,51.5);(137.0608,51.5);(137.0608,51.5);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(139.07645,15.33);(149.0608,34.37);(149.0608,34.37);(149.0608,34.37);(149.0608,34.37);(149.0608,34.37);(149.0608,34.37);(149.0608,34.37);(155.10775,10.57);(263.14012,11.14);(263.14012,11.14);(263.14012,11.14);(263.14012,11.14);(263.14012,11.14);(263.14012,11.14) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,8.64);(41.99854,19.32);(58.02984,4.74);(65.03967,5.46);(65.03967,5.46);(81.04582,6.28);(83.06147,8.72);(85.07712,13.73);(105.03459,6.63);(105.03459,6.63);(105.03459,6.63);(107.05024,5.8);(107.05024,5.8);(107.05024,5.8);(109.07712,5.45);(111.09277,7.35);(117.03459,8.84);(117.03459,8.84);(119.05024,29.52);(119.05024,29.52);(121.0295,9.43);(121.0295,9.43);(131.01385,6.06);(133.0295,100.0);(135.04515,32.29);(135.04515,32.29);(135.04515,32.29);(137.0608,9.0);(137.0608,9.0);(137.0608,9.0);(137.0608,9.0);(137.0608,9.0);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(139.07645,6.56);(149.0608,38.23);(149.0608,38.23);(149.0608,38.23);(149.0608,38.23);(149.0608,38.23);(149.0608,38.23);(149.0608,38.23);(151.07645,6.1);(151.07645,6.1);(151.07645,6.1);(151.07645,6.1);(176.03532,7.92);(189.10334,17.0);(190.05097,5.15);(190.05097,5.15);(191.11899,27.6);(191.11899,27.6);(192.06662,5.28);(192.06662,5.28);(192.06662,5.28);(192.06662,5.28);(193.13464,7.81);(217.09825,5.42);(217.09825,5.42);(221.12955,10.19);(261.12447,17.82);(261.12447,17.82) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (135.04406,3.65);(135.04406,3.65);(135.04406,3.65);(135.04406,3.65);(137.05971,6.96);(137.05971,6.96);(137.05971,6.96);(137.05971,6.96);(137.05971,6.96);(139.07536,4.82);(139.07536,4.82);(139.07536,4.82);(139.07536,4.82);(139.07536,4.82);(139.07536,4.82);(177.05462,6.33);(177.05462,6.33);(177.05462,6.33);(177.05462,6.33);(177.05462,6.33);(177.05462,6.33);(179.07027,4.43);(179.07027,4.43);(179.07027,4.43);(179.07027,4.43);(179.07027,4.43);(233.12845,10.87);(233.12845,10.87);(233.12845,10.87);(247.1441,3.77);(247.1441,3.77);(247.1441,3.77);(248.12812,17.5);(248.12812,17.5);(248.12812,17.5);(248.12812,17.5);(265.15467,100.0);(265.15467,100.0);(265.15467,100.0);(265.15467,100.0);(265.15467,100.0);(265.15467,100.0);(265.15467,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (44.04948,37.79);(55.05423,26.9);(60.08078,9.17);(70.06513,100.0);(72.08078,46.65);(85.07602,8.91);(87.09167,62.9);(98.06004,18.3);(112.07569,13.96);(115.08659,10.22);(117.03349,8.45);(117.03349,8.45);(135.04406,16.33);(135.04406,16.33);(135.04406,16.33);(135.04406,16.33);(137.05971,24.73);(137.05971,24.73);(137.05971,24.73);(137.05971,24.73);(137.05971,24.73);(145.02841,18.52);(147.04406,40.03);(147.04406,40.03);(147.04406,40.03);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(149.05971,36.37);(151.07536,14.19);(151.07536,14.19);(151.07536,14.19);(151.07536,14.19);(174.05495,9.42);(176.0706,14.89);(176.0706,14.89);(177.05462,50.14);(177.05462,50.14);(177.05462,50.14);(177.05462,50.14);(177.05462,50.14);(177.05462,50.14);(179.07027,46.27);(179.07027,46.27);(179.07027,46.27);(179.07027,46.27);(179.07027,46.27);(190.08626,9.66);(190.08626,9.66);(216.10191,35.72);(233.12845,25.11);(233.12845,25.11);(233.12845,25.11);(235.1441,11.66);(235.1441,11.66);(237.15975,16.53);(237.15975,16.53);(247.1441,12.61);(247.1441,12.61);(247.1441,12.61);(248.12812,21.77);(248.12812,21.77);(248.12812,21.77);(248.12812,21.77);(263.13902,10.81);(265.15467,40.15);(265.15467,40.15);(265.15467,40.15);(265.15467,40.15);(265.15467,40.15);(265.15467,40.15);(265.15467,40.15) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,9.39);(44.04948,17.83);(55.05423,30.67);(65.03858,8.34);(65.03858,8.34);(68.04948,8.26);(70.06513,33.52);(72.08078,37.77);(77.03858,9.79);(79.05423,15.7);(99.09167,10.82);(105.03349,8.38);(105.03349,8.38);(105.03349,8.38);(107.04914,9.61);(107.04914,9.61);(107.04914,9.61);(117.03349,37.95);(117.03349,37.95);(119.04914,12.65);(119.04914,12.65);(121.06479,20.26);(121.06479,20.26);(121.06479,20.26);(123.04406,10.61);(123.04406,10.61);(123.04406,10.61);(131.04914,9.52);(131.10666,12.17);(131.10666,12.17);(131.10666,12.17);(133.02841,10.01);(133.02841,10.01);(133.02841,10.01);(135.04406,11.44);(135.04406,11.44);(135.04406,11.44);(135.04406,11.44);(137.05971,59.34);(137.05971,59.34);(137.05971,59.34);(137.05971,59.34);(137.05971,59.34);(139.07536,17.53);(139.07536,17.53);(139.07536,17.53);(139.07536,17.53);(139.07536,17.53);(139.07536,17.53);(147.04406,7.98);(147.04406,7.98);(147.04406,7.98);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(149.05971,100.0);(161.05971,12.15);(175.03897,7.88);(177.10224,9.91);(179.11789,7.9);(179.11789,7.9);(193.13354,10.66);(230.11756,14.84) |
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