Butein
precursor
Showing entry for Butein
Identification
- PhytoHub ID
- PHUB001708
- Name
- Butein
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 272.256
- Monoisotopic Mass
- 272.068473486
- Chemical Formula
- C15H12O5
- IUPAC Name
- (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
- InChI Key
- AYMYWHCQALZEGT-ORCRQEGFSA-N
- InChI Identifier
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
- SMILES
OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1
- Structure
Structure for Butein
Calculated Properties
- Solubility (ALOGPS)
- 7.38e-02 g/l
- LogS (ALOGPS)
- -3.57
- LogP (ALOGPS)
- 2.61
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 97.99000000000001
- Refractivity
- 74.80060000000002
- Polarizability
- 27.509142178423282
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.304198198345333
- pKa (strongest acidic)
- 7.110531623615194
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- 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
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 2'-Hydroxychalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acryloyl compounds", "Aryl ketones", "Benzoyl derivatives", "Catechols", "Cinnamylphenols", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Organic oxides", "Resorcinols", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- ["Chalcones and dihydrochalcones", "chalcones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "Acryloyl-group", "Alpha,beta-unsaturated ketone", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Catechol", "Cinnamylphenol", "Enone", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Styrene", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (67.01783932,1.43861945);(92.99710422,0.9535355467);(95.01275342,0.8203604957);(109.0284026,1.93826525);(110.0362272,2.003323653);(111.0440518,0.8078906423);(120.020578,1.218586589);(121.0284026,1.695880991);(135.0440518,2.353761413);(136.0154921,1.3888134);(137.0233167,5.866993516);(138.0311413,2.28084048);(163.0389659,2.88770659);(184.0154921,0.803532791);(185.0233167,0.8138432224);(186.0311413,1.036516242);(198.0311413,0.8049704396);(199.0389659,0.9367680711);(200.0467905,0.8890834606);(201.0546151,1.450851405);(202.0624397,0.8843409257);(228.0417046,1.050939649);(241.0495292,1.006823923);(242.0573538,1.438666755);(243.0651784,1.800929817);(244.073003,1.542046373);(254.0573538,2.939870413);(255.0651784,2.985388174);(257.0444433,1.055464497);(271.0600925,2.236192116);(272.0679171,3.752626771) | |
| LC-MS/MS | LC-ESI-QFT | positive | low | View Spectrum | (137.0234,1.483557241);(145.0285,0.7788675513);(163.0389,41.20992335);(203.0705,0.4368251875);(213.0549,0.3379213715);(227.0705,1.825599604);(231.0654,2.526168301);(245.0815,0.2637435094);(255.0652,36.26885354);(258.0524,5.410862936);(273.0761,9.457677409) | |
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (137.0716,5.571336938);(145.0287,1.718134335);(163.0559,45.81691561);(227.0925,1.333272244);(231.1672,0.8247044809);(255.1103,39.32924036);(258.0647,5.406396041) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,0.0790100704);(93.03403978,0.1078830348);(109.0289544,1.769117419);(111.0446045,2.776926815);(113.0602545,0.0690542817);(133.0289544,0.5810971137);(135.0446045,2.79154241);(137.023869,3.668367969);(137.0602545,0.6264777412);(139.0395191,0.4390198627);(141.0551691,0.0847017437);(147.0446045,0.0974627462);(161.023869,0.9844433781);(163.0395191,7.931005204);(165.0551691,0.5218912893);(177.0551691,0.240454039);(185.023869,0.0707063984);(187.0395191,0.174167456);(189.0551691,0.1704085889);(213.0551691,0.1062223355);(227.0344337,0.1265066799);(229.0500838,0.3187715716);(231.0657338,0.2836799008);(237.0551691,0.3799699598);(241.0500838,0.4805354003);(243.0657338,0.5859529519);(245.0449984,0.2295760153);(247.0606485,0.0747676942);(255.0657338,13.64801466);(257.0449984,0.7106944422);(273.0762985,59.87157083) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (79.01838972,0.5555557678);(105.0340398,0.726597494);(109.0289544,3.573155214);(111.0446045,3.473817266);(121.0289544,0.668900589);(131.0133043,0.4413960627);(133.0289544,2.123553506);(135.0446045,4.077695588);(137.023869,15.78956837);(137.0602545,0.7362159914);(139.0395191,2.859087962);(145.0289544,0.4742618269);(161.023869,1.650549792);(163.0395191,21.42839994);(165.0551691,0.4135258114);(177.0551691,0.4655752389);(187.0395191,1.207694565);(189.0551691,1.185535513);(191.0708192,0.5520749258);(201.0551691,0.4678188179);(213.0551691,0.6167500425);(217.0864693,0.4280595203);(225.0551691,0.6226856827);(229.0500838,1.427343816);(231.0657338,0.8966581632);(237.0551691,1.219047065);(241.0500838,1.367501375);(243.0657338,3.755253611);(255.0657338,8.540457783);(257.0449984,0.523528745);(273.0762985,17.73173396) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,4.437112896);(53.03912516,1.617643664);(55.01838972,2.501882496);(67.01838972,2.39678512);(69.03403978,2.036860478);(77.03912516,6.414819285);(79.01838972,2.177742478);(79.05477522,2.283777725);(91.01838972,1.016334764);(93.03403978,3.625717866);(95.01330434,3.558851011);(103.0183897,1.086058621);(105.0340398,6.871338411);(107.0496898,1.800508407);(109.0289544,8.618196158);(111.0446045,2.732438185);(119.0496898,1.637041847);(121.0289544,1.764624986);(133.0289544,6.559940337);(135.0446045,6.226380663);(137.023869,10.94804833);(145.0289544,1.853487868);(147.0446045,1.031639302);(161.023869,3.513731681);(163.0395191,5.188417954);(227.0344337,1.125487176);(229.0500838,1.402778409);(231.0657338,1.437374289);(237.0551691,1.170159608);(241.0500838,1.12909315);(255.0657338,1.835726837) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.1280873463);(43.01838972,0.0653726101);(91.01838972,0.0829930699);(109.0289544,3.467981997);(117.0340398,0.1366104154);(119.0133043,0.3292215175);(133.0289544,0.3812627166);(135.008219,2.666481542);(135.0446045,5.749506255);(137.023869,5.859631029);(139.0395191,0.3159410279);(161.023869,1.811439741);(175.0395191,0.0782634044);(187.0395191,0.1017122566);(197.023869,0.0830658221);(199.0395191,0.1352403067);(201.0551691,0.2474277891);(211.0395191,0.0791713573);(213.0551691,0.1788605998);(215.0344337,0.0761818426);(217.0500838,0.0816817535);(225.0187836,0.082998201);(227.0344337,0.2959980583);(229.0500838,0.7331240723);(239.0344337,0.3125184889);(241.0500838,0.6441995614);(243.0293483,0.0736548315);(245.0449984,0.3300021822);(253.0500838,4.305860389);(255.0293483,0.1228679491);(271.0606485,71.04264187) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (67.01838972,0.7401892856);(91.01838972,0.5678204982);(93.03403978,0.3212460561);(109.0289544,9.389224851);(117.0340398,0.4885661607);(119.0133043,0.4462772442);(133.0289544,1.22793537);(135.008219,4.181879427);(135.0446045,11.3776061);(137.023869,3.153905506);(139.0395191,0.5185822348);(159.008219,0.3888072232);(161.023869,6.574074502);(175.0395191,0.5513827447);(187.0395191,0.4445982367);(199.0395191,0.3168326836);(201.0551691,0.2879150662);(211.0395191,0.7988008033);(213.0551691,1.159242399);(215.0708192,0.4413328605);(217.0500838,0.3701480155);(225.0187836,0.2963400862);(227.0344337,1.873440624);(229.0500838,3.946907016);(239.0344337,1.924182633);(241.0500838,1.52525545);(243.0293483,0.526627584);(245.0449984,0.675117599);(253.0500838,4.975093304);(255.0293483,0.7984976458);(271.0606485,39.71217079) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,2.026765473);(41.00273965,2.4218652);(65.00273965,4.757427928);(67.01838972,7.881607778);(69.03403978,1.113476303);(83.01330434,1.719481442);(91.01838972,5.606898862);(92.99765427,2.337116931);(107.0133043,2.50104599);(109.0289544,22.90257604);(117.0340398,2.129861933);(119.0133043,2.065645359);(131.0133043,1.865951973);(133.0289544,2.961222855);(135.008219,4.710841651);(135.0446045,4.463410106);(137.023869,2.169606421);(161.023869,2.130218787);(173.023869,2.388102503);(175.0395191,2.181253205);(197.023869,1.991327724);(199.0395191,1.095861283);(201.0551691,1.931202285);(203.0708192,1.078892301);(225.0187836,1.117198918);(227.0344337,1.880072477);(229.0500838,2.370412719);(239.0344337,2.08721763);(241.0500838,1.946229274);(253.0500838,3.129795938);(271.0606485,1.037412712) |
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