Glabranin
precursor
Showing entry for Glabranin
Identification
- PhytoHub ID
- PHUB000401
- Name
- Glabranin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.376
- Monoisotopic Mass
- 324.136159124
- Chemical Formula
- C20H20O4
- IUPAC Name
- 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- DAWSYIQAGQMLFS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3
- SMILES
CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1
- Structure
Structure for Glabranin
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-02 g/l
- LogS (ALOGPS)
- -4.28
- LogP (ALOGPS)
- 3.59
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 93.55169999999998
- Polarizability
- 35.338175827223495
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.960717006082008
- pKa (strongest acidic)
- 7.697870499740829
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 3144815
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Miscellaneous flavonoids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (101.0389,0.07907908);(103.0556,0.09309309);(104.0247,0.04704705);(105.0314,0.01201201);(105.0376,0.00800801);(105.0702,0.14414414);(105.0986,0.00700701);(106.0438,0.02402402);(107.0109,0.01701702);(107.0513,0.15915916);(107.0865,0.09209209);(107.0994,0.00700701);(108.0221,0.31231231);(109.0293,0.06306306);(109.0652,0.58258258);(109.0966,0.01501502);(109.1055,0.00800801);(115.0537,0.03603604);(117.0342,0.07207207);(117.0707,0.03703704);(118.0418,0.03503504);(119.0132,0.01201201);(119.0522,0.00700701);(119.0829,0.03203203);(120.0217,0.28028028);(120.0522,0.01401401);(121.028,0.07007007);(121.036,0.00800801);(121.066,0.01401401);(122.0004,0.02702703);(122.0067,0.01401401);(122.0364,0.01601602);(123.0764,0.00800801);(124.0155,0.00800801);(125.0356,0.00700701);(127.0569,0.03603604);(129.0373,0.00800801);(129.0708,0.11211211);(130.0431,0.05205205);(131.0144,0.01501502);(131.0499,0.08308308);(131.0865,0.14414414);(132.0209,0.05205205);(132.0566,0.01301301);(133.0302,0.15315315);(133.0654,0.88488488);(133.0942,0.01001001);(133.103,0.04104104);(133.1718,0.01401401);(134.0385,0.01101101);(135.0092,0.03503504);(135.0376,0.01101101);(135.0468,0.01001001);(136.0162,1.0);(136.0488,0.03203203);(136.125,0.01401401);(136.9911,0.01201201);(137.0243,0.06506507);(139.0578,0.03103103);(141.0696,0.06206206);(143.046,0.02502503);(143.0532,0.01701702);(144.0563,0.01801802);(145.0275,0.03403403);(145.0634,0.23123123);(145.0969,0.00800801);(146.0368,0.00700701);(146.0768,0.01101101);(147.0069,0.01201201);(147.0466,0.02402402);(147.0813,0.06906907);(148.0159,0.27227227);(148.0495,0.01201201);(148.0612,0.01301301);(149.0252,0.1041041);(149.0597,0.0990991);(149.0726,0.01401401);(149.0956,0.01801802);(149.1476,0.00800801);(150.0333,0.01001001);(151.075,0.35835836);(151.1131,0.01101101);(153.0732,0.01401401);(153.675,0.00600601);(155.0484,0.02502503);(155.0862,0.01401401);(156.0543,0.02102102);(156.0599,0.03203203);(157.0621,0.03603604);(159.0471,0.02302302);(159.0799,0.01201201);(160.052,0.01801802);(161.0245,0.30830831);(161.0621,0.04404404);(161.1037,0.00900901);(163.0027,0.10610611);(163.0397,0.01201201);(163.0694,0.01901902);(163.077,0.01801802);(164.0098,0.27627628);(165.0624,0.01101101);(165.0724,0.01901902);(167.0446,0.02002002);(168.0608,0.01801802);(169.0663,0.09209209);(169.0997,0.00600601);(171.044,0.61061061);(171.0768,0.02102102);(171.0872,0.01301301);(171.1002,0.01201201);(171.1212,0.01001001);(172.0531,0.06506507);(173.0192,0.00700701);(173.0607,0.08008008);(174.0308,0.01601602);(175.0034,0.04704705);(175.0393,0.04904905);(175.076,0.16016016);(176.0112,0.4964965);(176.0471,0.11011011);(176.0812,0.03103103);(176.1348,0.00900901);(177.018,0.07107107);(177.0348,0.01101101);(177.0587,0.01001001);(178.0769,0.00900901);(179.0843,0.02902903);(180.055,0.01001001);(181.0638,0.02202202);(182.0671,0.00700701);(183.0468,0.01001001);(183.0572,0.00800801);(183.079,0.02202202);(184.0552,0.03103103);(185.0517,0.01101101);(186.0629,0.01801802);(187.0773,0.01301301);(188.0121,0.01701702);(189.0174,0.14414414);(189.053,0.05305305);(191.034,0.02002002);(191.0712,0.08008008);(193.0627,0.01401401);(193.0814,0.01901902);(193.105,0.01401401);(195.0813,0.01101101);(195.1091,0.01001001);(195.1217,0.02102102);(196.0544,0.00600601);(197.0599,0.03103103);(197.0953,0.02402402);(198.0652,0.05905906);(201.0156,0.02302302);(201.0954,0.02302302);(202.0861,0.00800801);(203.0328,0.03103103);(203.0734,0.03703704);(204.0856,0.01401401);(206.0737,0.00700701);(207.073,0.01401401);(207.0977,0.00900901);(208.0875,0.00800801);(209.0611,0.05905906);(209.1007,0.00800801);(209.1307,0.01201201);(210.0678,0.1031031);(211.0736,0.02202202);(212.0904,0.00900901);(213.0515,0.00800801);(213.1386,0.00900901);(217.0526,0.02802803);(219.0646,0.15415415);(220.0905,0.01001001);(221.0568,0.01501502);(221.1,0.01601602);(222.0707,0.01201201);(223.0734,0.03203203);(223.0925,0.02502503);(224.0825,0.03103103);(225.0578,0.05105105);(226.0606,0.05705706);(231.0601,0.00900901);(232.0822,0.01001001);(234.0651,0.01101101);(235.0738,0.03903904);(235.1044,0.02302302);(235.1518,0.00800801);(236.0765,0.01301301);(237.0514,0.03003003);(237.0895,0.00800801);(237.129,0.08208208);(238.0653,0.03003003);(238.0905,0.01101101);(239.0704,0.02802803);(239.1076,0.02302302);(240.0762,0.01201201);(245.0792,0.02902903);(245.1027,0.00900901);(246.1073,0.01301301);(251.0655,0.02402402);(251.1007,0.00800801);(251.1542,0.01001001);(252.0759,0.02202202);(252.1167,0.01301301);(253.0459,0.04304304);(253.1239,0.1001001);(254.0512,0.01101101);(255.14,0.00600601);(263.1093,0.02302302);(264.1146,0.01001001);(265.0547,0.02802803);(265.0878,0.01501502);(267.0386,0.00700701);(267.0677,0.05305305);(268.0726,0.00700701);(275.1016,0.00900901);(277.1225,0.01801802);(279.0655,0.14514515);(279.1247,0.01901902);(279.1414,0.01001001);(281.1229,0.06506507);(293.2834,0.00800801);(295.1323,0.04004004);(307.0995,0.01601602);(323.1292,0.06406406) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (155.0808,0.0970971);(165.0164,1.0);(269.081,0.65465465);(325.1464,0.16116116) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (165.0185,0.16716717);(269.0814,1.0);(325.143,0.68368368) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (165.018,0.168);(269.081,1.0);(325.143,0.683) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (155.081,0.097);(165.016,1.0);(269.081,0.654);(325.146,0.161) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (101.039,0.079);(103.056,0.093);(104.025,0.047);(105.031,0.012);(105.07,0.144);(106.044,0.024);(107.011,0.017);(107.051,0.159);(107.086,0.092);(108.022,0.312);(109.029,0.063);(109.065,0.582);(109.097,0.015);(115.054,0.036);(117.034,0.072);(117.071,0.037);(118.042,0.035);(119.013,0.012);(119.083,0.033);(120.022,0.281);(120.052,0.014);(121.028,0.07);(121.066,0.014);(122.0,0.027);(122.007,0.014);(122.036,0.016);(127.057,0.036);(129.071,0.112);(130.043,0.052);(131.014,0.015);(131.05,0.083);(131.086,0.144);(132.021,0.052);(132.057,0.013);(133.03,0.154);(133.065,0.885);(133.094,0.01);(133.103,0.042);(133.172,0.014);(134.038,0.011);(135.009,0.035);(135.038,0.011);(135.047,0.01);(136.016,1.0);(136.049,0.032);(136.125,0.014);(136.991,0.012);(137.024,0.065);(139.058,0.031);(141.07,0.062);(143.046,0.025);(143.053,0.017);(144.056,0.018);(145.028,0.034);(145.063,0.231);(146.077,0.011);(147.007,0.012);(147.047,0.024);(147.081,0.07);(148.016,0.272);(148.05,0.012);(148.061,0.013);(149.025,0.104);(149.06,0.099);(149.073,0.014);(149.096,0.018);(150.033,0.01);(151.075,0.358);(151.113,0.011);(153.073,0.014);(155.048,0.025);(155.086,0.014);(156.054,0.021);(156.06,0.032);(157.062,0.036);(159.047,0.023);(159.08,0.012);(160.052,0.018);(161.024,0.308);(161.062,0.044);(163.003,0.106);(163.04,0.012);(163.069,0.019);(163.077,0.018);(164.01,0.277);(165.062,0.011);(165.072,0.019);(167.045,0.02);(168.061,0.018);(169.066,0.092);(171.044,0.611);(171.077,0.021);(171.087,0.013);(171.1,0.012);(171.121,0.01);(172.053,0.065);(173.061,0.08);(174.031,0.016);(175.003,0.047);(175.039,0.049);(175.076,0.161);(176.011,0.497);(176.047,0.11);(176.081,0.031);(177.018,0.071);(177.035,0.011);(177.059,0.01);(179.084,0.029);(180.055,0.01);(181.064,0.022);(183.047,0.01);(183.079,0.022);(184.055,0.031);(185.052,0.011);(186.063,0.018);(187.077,0.013);(188.012,0.017);(189.017,0.145);(189.053,0.053);(191.034,0.02);(191.071,0.08);(193.063,0.014);(193.081,0.019);(193.105,0.014);(195.081,0.011);(195.109,0.01);(195.122,0.021);(197.06,0.031);(197.095,0.024);(198.065,0.059);(201.016,0.023);(201.095,0.023);(203.033,0.031);(203.073,0.037);(204.086,0.014);(207.073,0.014);(209.061,0.059);(209.131,0.012);(210.068,0.103);(211.074,0.022);(217.053,0.028);(219.065,0.154);(220.09,0.01);(221.057,0.015);(221.1,0.016);(222.071,0.012);(223.073,0.032);(223.092,0.025);(224.082,0.031);(225.058,0.051);(226.061,0.057);(232.082,0.01);(234.065,0.011);(235.074,0.039);(235.104,0.023);(236.076,0.013);(237.051,0.03);(237.129,0.082);(238.065,0.03);(238.09,0.011);(239.07,0.028);(239.108,0.024);(240.076,0.012);(245.079,0.029);(246.107,0.013);(251.066,0.024);(251.154,0.01);(252.076,0.022);(252.117,0.013);(253.046,0.043);(253.124,0.1);(254.051,0.011);(263.109,0.023);(264.115,0.01);(265.055,0.028);(265.088,0.015);(267.068,0.053);(277.122,0.018);(279.066,0.145);(279.125,0.019);(279.141,0.01);(281.123,0.065);(295.132,0.04);(307.1,0.016);(323.129,0.064) |
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