Pebrellin
precursor
Showing entry for Pebrellin
Identification
- PhytoHub ID
- PHUB000902
- Name
- Pebrellin
- Systematic Name
- Not Available
- Synonyms
- 5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 374.345
- Monoisotopic Mass
- 374.10016754
- Chemical Formula
- C19H18O8
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one
- InChI Key
- AREVFHPDZQHBHI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3
- SMILES
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O
- Structure
Structure for Pebrellin
Calculated Properties
- Solubility (ALOGPS)
- 4.80e-02 g/l
- LogS (ALOGPS)
- -3.89
- LogP (ALOGPS)
- 2.63
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 103.68000000000002
- Refractivity
- 96.7858
- Polarizability
- 37.687374094200216
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.3027706073531045
- pKa (strongest acidic)
- 8.114959121453861
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 8-O-methylated flavonoids
- Alternative Parent Names
- ["3'-O-methylated flavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "8-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "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 | (138.0675256,0.6450805214);(162.0675256,1.261454652);(163.0753502,1.037219659);(165.0546151,0.6890945635);(188.0467905,0.9714269702);(189.0546151,0.6816832658);(190.0624397,1.022076992);(191.0702643,0.9622074679);(194.0209695,1.391078125);(196.0366187,1.168220483);(209.0444433,0.6914880707);(230.0573538,0.6981720686);(274.0835663,1.133348852);(286.047182,0.6632223131);(316.0941296,0.7092494844);(330.0733945,1.215446963);(331.0812191,1.882957751);(342.0733945,1.953812313);(343.0812191,2.395608734);(344.0890437,4.569804883);(345.092444,0.9437340986);(345.0968683,2.202438587);(346.1046929,3.426368712);(347.1080974,0.7086252316);(356.0890437,1.126644647);(357.0968683,1.092152196);(358.0683086,2.413830931);(359.0761332,7.690007177);(360.0795329,1.589832588);(373.0917824,0.7296986914);(374.099607,2.139219105) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,4.877085509);(87.04405182,1.451880621);(162.0675256,1.134585823);(163.0753502,1.873101628);(179.0702643,1.071879826);(189.0546151,1.64374682);(191.0702643,1.9530296);(231.0651784,1.470456596);(316.0941296,1.105234146);(317.1019542,1.764163424);(341.0871066,0.8596630775);(417.118405,1.020176571);(419.1340542,1.23726795);(431.115657,2.121165966);(445.1313062,2.800888917);(446.1340747,0.8504905948);(446.1391308,1.507542447);(447.1469554,1.349573108);(473.1446175,2.98952437);(474.1469651,1.093279908);(475.1602667,1.388757703);(486.1524421,1.124399944);(487.1602667,1.242323747);(488.1680913,1.971273259);(489.1704735,0.7438552573);(490.1837405,1.902970368);(502.1473562,1.913310438);(503.1551808,8.040695752);(504.1575632,3.035945542);(505.1564337,1.212237017);(518.1786546,0.7875037432) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (138.0675256,0.6450805214);(162.0675256,1.261454652);(163.0753502,1.037219659);(165.0546151,0.6890945635);(188.0467905,0.9714269702);(189.0546151,0.6816832658);(190.0624397,1.022076992);(191.0702643,0.9622074679);(194.0209695,1.391078125);(196.0366187,1.168220483);(209.0444433,0.6914880707);(230.0573538,0.6981720686);(274.0835663,1.133348852);(286.047182,0.6632223131);(316.0941296,0.7092494844);(330.0733945,1.215446963);(331.0812191,1.882957751);(342.0733945,1.953812313);(343.0812191,2.395608734);(344.0890437,4.569804883);(345.092444,0.9437340986);(345.0968683,2.202438587);(346.1046929,3.426368712);(347.1080974,0.7086252316);(356.0890437,1.126644647);(357.0968683,1.092152196);(358.0683086,2.413830931);(359.0761332,7.690007177);(360.0795329,1.589832588);(373.0917824,0.7296986914);(374.099607,2.139219105) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.1057517631);(71.04968984,0.0656376869);(73.0289544,0.0519627838);(113.0602545,0.1359503043);(115.0759046,0.0482099661);(139.0759046,0.7477544936);(163.0759046,0.1819259635);(165.0915547,0.0645108691);(169.0500838,0.0634831433);(185.0449984,0.4201893738);(211.0242629,0.2108276482);(213.039913,0.6187662454);(237.039913,1.281884284);(261.039913,0.1897233921);(263.0555631,0.1212900754);(287.0555631,0.1204652819);(289.0712131,0.0887420115);(303.0868632,0.0662797199);(305.0661278,0.2571840579);(313.0712131,0.1039676586);(315.0504777,0.1786444835);(317.0661278,0.5206883724);(319.0817778,0.3278833747);(329.0661278,0.3301185241);(343.0817778,5.994632603);(345.0974279,2.066401564);(347.0766924,0.7039461937);(349.0923425,0.2691106081);(357.0974279,0.1665061273);(359.0766924,1.717794139);(375.1079926,82.77976729) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (47.04968984,0.2373657422);(57.03403978,0.3694989258);(59.04968984,0.2792429071);(71.04968984,0.3554113097);(115.0759046,0.244076881);(123.0446045,0.3158265429);(139.0759046,2.834503756);(163.0759046,0.3197927805);(169.0500838,0.2385377836);(207.0293483,0.2410904825);(207.0657338,0.3957033594);(211.0242629,0.5602558458);(213.039913,0.8565846024);(237.039913,5.80242806);(261.039913,1.055718577);(263.0555631,0.3735448819);(287.0555631,1.274180319);(289.0712131,0.5377345682);(305.0661278,0.3495687476);(313.0712131,1.034947467);(315.0504777,0.5906612484);(317.0661278,2.204299674);(319.0817778,0.5025430608);(329.0661278,1.555109205);(343.0817778,13.34008868);(345.0974279,3.234995819);(347.0766924,0.6346428667);(349.0923425,0.3786402716);(357.0974279,0.3420416061);(359.0766924,3.616848101);(375.1079926,55.92411592) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.350306563);(68.99765427,3.806300848);(123.0446045,3.561092392);(133.0653399,1.389596702);(139.0759046,2.289104614);(149.0602545,1.735623485);(155.0344337,1.410308588);(163.0759046,2.690917372);(169.0500838,1.603717898);(181.0136983,3.275476277);(185.0449984,2.366184122);(197.0086129,2.364652714);(207.0293483,4.118633937);(207.0657338,3.285353676);(211.0242629,2.273878184);(213.039913,1.252288871);(237.039913,7.74303918);(257.0449984,1.305112695);(261.039913,2.506755588);(285.039913,1.276261262);(287.0555631,6.510364529);(289.0712131,1.94421852);(303.0868632,1.728688707);(313.0712131,6.28919869);(315.0504777,1.272013833);(317.0661278,3.219709895);(329.0661278,15.28691795);(343.0453923,1.932521094);(343.0817778,4.348413028);(345.0974279,1.518185146);(359.0766924,4.345163645) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.27335707);(55.01838972,0.0341772934);(57.03403978,0.0285968321);(69.03403978,0.0378147661);(111.0446045,0.0528598171);(113.0602545,0.0413511089);(121.0289544,0.1499762706);(137.0602545,1.518260457);(161.0602545,0.2473963444);(167.0344337,0.23695172);(183.0293483,0.4284384559);(189.0551691,0.1434281512);(205.0500838,0.1696431096);(211.0242629,0.5878773195);(231.0657338,0.044213631);(235.0242629,0.3767694293);(287.0555631,0.403406665);(301.0712131,0.3340537421);(303.0504777,0.0792605925);(315.0504777,0.0228779328);(317.0661278,0.1210562509);(317.1025133,0.2490262516);(327.0504777,0.4131406299);(341.0297422,0.0286387697);(341.0661278,2.037843663);(343.0817778,1.3758155);(345.0610424,0.2295723204);(347.0766924,0.6088466076);(355.0817778,0.0845454682);(357.0610424,3.577244418);(373.0923425,86.06355941) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (31.01838972,0.4287358593);(55.01838972,0.5289184639);(111.0446045,0.344830687);(121.0289544,0.5082818634);(137.0602545,0.9387171273);(161.0602545,0.3225097505);(167.0344337,0.625428664);(183.0293483,1.252415248);(189.0551691,0.3249890796);(211.0242629,0.7504794964);(229.0136983,0.3884870969);(231.0657338,0.6000773347);(235.0242629,0.7330682284);(243.0293483,0.3566244965);(285.039913,1.820286833);(287.0555631,2.263636954);(299.0191776,0.9326698347);(301.0348276,1.156781925);(301.0712131,1.447433536);(311.0555631,0.3376678567);(313.0348276,1.709831591);(315.0504777,9.381938781);(317.0661278,4.444529254);(327.0504777,7.902828096);(341.0297422,0.7703809504);(341.0661278,4.814876156);(343.0817778,3.279345913);(345.0610424,0.8940896927);(347.0766924,0.7801970961);(357.0610424,21.37559975);(373.0923425,28.58434239) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,2.170155425);(80.99765427,6.016407768);(121.0289544,1.634744248);(124.9874835,1.094962484);(147.0446045,1.30087849);(161.0602545,1.353178442);(167.0344337,1.662404695);(175.0031336,1.233436376);(189.0551691,1.102105074);(201.0187836,2.494723494);(229.0136983,5.320253915);(231.0293483,8.189562656);(231.0657338,5.214298741);(243.0293483,1.329277642);(245.0449984,1.804592212);(257.0449984,3.170527678);(261.039913,1.464740808);(271.0242629,1.24586256);(273.039913,1.760663723);(285.039913,4.245228884);(287.0555631,3.846216281);(299.0191776,2.048209154);(301.0348276,9.38701672);(301.0712131,1.224602428);(303.0504777,1.219513184);(313.0348276,2.680475378);(315.0504777,2.330604616);(327.0504777,14.1176689);(341.0297422,2.885270968);(341.0661278,1.091806033);(357.0610424,5.360611028) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (375.10744,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (332.08905,1.0);(360.08396,11.0);(375.10744,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03857,5.0);(91.05422,8.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(153.091,4.0);(163.07535,14.0);(259.06009,17.0);(287.0914,9.0);(301.07066,85.0);(314.07848,41.0);(332.08905,100.0);(359.07614,47.0);(360.08396,35.0);(375.10744,15.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (358.06941,5.0);(373.09288,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (211.0248,10.0);(330.07449,69.0);(358.06941,55.0);(373.09288,100.0) |
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