PhytoHub: Showing entry for 6-Hydroxyluteolin

6-Hydroxyluteolin

Identification

PhytoHub ID

PHUB000857

Name

6-Hydroxyluteolin

Systematic Name

Not Available

Synonyms

5,6,7,3',4'-Pentahydroxyflavone

CAS Number

Not Available

Average Mass

302.238

Monoisotopic Mass

302.042652662

Chemical Formula

C₁₅H₁₀O₇

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one

InChI Key

VYAKIUWQLHRZGK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H

SMILES

OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.90e-01 g/l
LogS (ALOGPS): -3.20
LogP (ALOGPS): 2.36
Hydrogen Acceptors: 7
Hydrogen Donors: 5
Rotatable Bond Count: 1
Polar Surface Area: 127.45000000000002
Refractivity: 76.87570000000001
Polarizability: 28.66922222876231
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.367697866553417
pKa (strongest acidic): 6.750136043494176
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 5281642
ChEBI: 2197
Chemistry Dashboard: DTXSID10170900
KNApSAcK: C00003884
Phenol-Explorer: 278
FooDB (Compounds): FDB015551
PeakForestCompound: 000657

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: Flavones
Direct Parent Name: Flavones
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations: ["Flavones and Flavonols", "flavones", "pentahydroxyflavone"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "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	(108.020578,0.8772461174);(110.0362272,0.9293573249);(124.0154921,1.30182562);(134.0362272,1.773703675);(135.0440518,1.281081924);(140.0104062,0.9355688174);(149.994757,1.652367037);(151.0025816,1.006971976);(152.0104062,3.364730368);(153.0182308,1.367653472);(162.0311413,0.8904177836);(163.0389659,0.8317244129);(165.0182308,1.258402954);(166.0260554,1.521519211);(240.0053203,1.015880293);(241.0131449,0.9112973993);(242.0209695,1.252723354);(244.0366187,1.2798646);(258.0158836,1.609938991);(259.0237082,0.9082752685);(260.0315328,1.245022679);(261.0393574,0.825769373);(270.0158836,1.996549406);(271.0237082,2.536561094);(272.0315328,3.00295777);(273.0393574,2.94813482);(274.047182,4.649415253);(284.0315328,3.052719867);(285.0393574,2.739320592);(287.0186223,0.9013576974);(302.0420961,2.910551472)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.170472056);(99.02606472,2.369327067);(113.0417139,4.205964578);(115.0573631,10.67152117);(116.0590005,1.159236867);(278.1152748,0.619063591);(385.1317163,2.168181068);(386.1334082,0.7311771938);(460.1551901,1.144860244);(461.1630147,5.491661894);(462.1649893,2.224091645);(463.1632433,1.031470488);(560.189628,0.7919515312);(561.1974526,1.194394074);(562.1993196,0.5995611159);(572.189628,0.7395976693);(573.1974526,0.7814739395);(588.1845421,0.9082270235);(589.1923667,3.610075661);(590.1942678,1.853947614);(590.2001913,4.012379859);(591.1928441,0.9883612775);(591.2020937,2.061152131);(591.2080159,1.761483477);(592.2006708,1.098812666);(592.2099196,0.9051350741);(646.2084167,0.9638477727);(647.2162413,8.887349235);(648.2180035,5.221054474);(649.2166209,3.081046414);(650.2170964,1.135759763)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(108.020578,0.8772461174);(110.0362272,0.9293573249);(124.0154921,1.30182562);(134.0362272,1.773703675);(135.0440518,1.281081924);(140.0104062,0.9355688174);(149.994757,1.652367037);(151.0025816,1.006971976);(152.0104062,3.364730368);(153.0182308,1.367653472);(162.0311413,0.8904177836);(163.0389659,0.8317244129);(165.0182308,1.258402954);(166.0260554,1.521519211);(240.0053203,1.015880293);(241.0131449,0.9112973993);(242.0209695,1.252723354);(244.0366187,1.2798646);(258.0158836,1.609938991);(259.0237082,0.9082752685);(260.0315328,1.245022679);(261.0393574,0.825769373);(270.0158836,1.996549406);(271.0237082,2.536561094);(272.0315328,3.00295777);(273.0393574,2.94813482);(274.047182,4.649415253);(284.0315328,3.052719867);(285.0393574,2.739320592);(287.0186223,0.9013576974);(302.0420961,2.910551472)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.11445555);(83.01330434,0.1089448699);(109.0289544,2.143549776);(111.0446045,0.7099906702);(123.008219,0.1236869026);(133.0289544,0.2280063422);(135.0446045,0.165394274);(141.0187836,0.3739114183);(151.0395191,0.1320904073);(166.9980482,0.1936921686);(169.0136983,0.5546253024);(177.0187836,0.0918577702);(193.0136983,1.181680996);(195.0293483,0.22394368);(203.0344337,0.098783813);(207.0293483,0.245416652);(217.0136983,0.1925635918);(219.0293483,0.1513064714);(231.0293483,0.111476665);(243.0293483,0.2128393798);(245.0449984,0.0961827587);(249.039913,0.1397689268);(259.0242629,0.4667360405);(261.039913,1.113050972);(271.0242629,0.5950233154);(273.039913,0.9038276632);(275.0191776,0.2666555622);(285.039913,14.75539776);(285.039913,0.1695654091);(287.0191776,0.6672720154);(303.0504777,73.46830287)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(55.01838972,0.5333750845);(79.01838972,0.5549783239);(101.023869,0.4728910987);(109.0289544,4.423533796);(111.0446045,2.228410869);(151.0031336,1.156432982);(153.0187836,0.8133150066);(166.9980482,0.4604951751);(167.0344337,0.6315595533);(169.0136983,0.6805532394);(177.0187836,0.4225381072);(193.0136983,4.804406562);(217.0136983,1.019250673);(219.0293483,0.800296075);(221.0449984,0.5254154609);(231.0293483,0.6853286433);(243.0293483,1.9877753);(245.0086129,0.5168042643);(245.0449984,1.452149636);(247.0606485,1.262081885);(249.039913,0.536708901);(253.0136983,0.4559657659);(255.0293483,1.262127846);(259.0242629,1.175196852);(261.039913,1.053809062);(271.0242629,2.105438221);(273.039913,8.866249967);(285.039913,16.1257775);(285.039913,0.678181944);(287.0191776,1.263627521);(303.0504777,41.04532468)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,3.915205836);(53.03912516,1.827342234);(67.01838972,3.43595187);(79.01838972,2.810633155);(93.03403978,1.49802183);(109.0289544,12.01877969);(123.008219,5.624936381);(125.023869,3.428498981);(133.0289544,1.506330867);(137.023869,3.987674737);(141.0187836,1.622096579);(151.0031336,4.23051382);(153.0187836,3.018332681);(161.023869,1.617508155);(163.0395191,1.409704881);(166.9980482,1.993290006);(169.0136983,1.512407315);(175.0395191,1.580870116);(177.0187836,5.153925672);(187.0395191,1.815906066);(193.0136983,4.848002999);(201.0187836,2.07509557);(203.0344337,5.027927592);(227.0344337,2.67638301);(229.0500838,6.364811295);(231.0293483,3.029171228);(243.0293483,2.989133156);(245.0449984,1.498328113);(261.039913,1.712475415);(267.0293483,1.481738641);(285.039913,4.289002106)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.0840885644);(55.01838972,0.0826657495);(109.0289544,1.607040809);(123.008219,0.5209181142);(133.0289544,0.2583100714);(135.008219,0.1333605116);(137.023869,0.1183792948);(139.0031336,0.4186442544);(141.0187836,0.167199286);(149.023869,0.3419783322);(151.0395191,0.2170015496);(161.023869,0.1407718801);(163.0031336,0.429466132);(164.9823981,0.1122966705);(165.0187836,0.3190026653);(166.9980482,0.5744852768);(177.0187836,0.2586245074);(190.9980482,0.3651109679);(193.0136983,0.270994632);(215.0344337,0.3483131216);(241.0136983,0.4288831381);(243.0293483,1.866257703);(245.0086129,0.1156019694);(245.0449984,0.3528372991);(257.0086129,0.1137387987);(259.0242629,0.5579524002);(271.0242629,1.076150649);(275.0191776,0.2169053564);(283.0242629,4.897235654);(285.0035275,0.2865577074);(301.0348276,83.31922693)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.4047269771);(71.01330434,0.6549667398);(109.0289544,2.032694321);(120.9925689,0.3769288645);(123.008219,1.531239597);(133.0289544,0.5130869326);(139.0031336,1.801721728);(141.0187836,1.007675313);(148.9874835,0.3939641683);(151.0031336,0.6554002037);(159.008219,0.4356956653);(161.023869,0.5016225721);(163.0031336,1.422849607);(165.0187836,1.123493981);(166.9980482,1.14948414);(177.0187836,0.4706595297);(190.9980482,0.9883551854);(193.0136983,1.133436873);(201.0187836,0.720175797);(215.0344337,4.016736571);(241.0136983,3.840004757);(243.0293483,6.199287842);(245.0449984,1.177845304);(257.0086129,2.347150641);(259.0242629,4.257052006);(269.0086129,0.9948302768);(271.0242629,1.322560194);(275.0191776,0.4229831861);(283.0242629,6.607956839);(285.0035275,2.119697667);(301.0348276,49.37571652)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,2.645168997);(53.00273965,2.318900396);(56.99765427,3.883510762);(65.00273965,8.006697918);(71.01330434,2.639658656);(80.99765427,6.367782511);(92.99765427,1.552270096);(107.0133043,4.554243026);(109.0289544,2.730252045);(120.9925689,3.439210412);(123.008219,13.81673636);(125.023869,1.537912503);(131.0133043,1.89768273);(133.0289544,2.949884863);(137.023869,1.667283395);(149.023869,1.923224576);(151.0031336,1.460773644);(161.023869,1.709903126);(165.0187836,3.365059243);(166.9980482,1.486298589);(173.023869,4.699696166);(201.0187836,3.23615976);(215.0344337,4.210223813);(241.0136983,1.856089817);(243.0293483,1.841270145);(245.0449984,1.337823861);(257.0086129,2.262735129);(259.0242629,2.479230841);(269.0086129,1.299024712);(271.0242629,3.122441171);(283.0242629,3.702850741)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(303.04992,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(303.04992,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(135.04405,45.0);(139.03897,14.0);(169.01314,100.0);(171.02879,21.0);(229.04953,23.0);(257.04444,15.0);(303.04992,85.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(301.03537,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(257.04554,4.0);(301.03537,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(123.00876,30.0);(166.99859,56.0);(175.04006,100.0);(201.05571,22.0);(211.04006,8.0);(233.04554,6.0);(257.04554,13.0);(301.03537,38.0)

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

Back

Showing entry for 6-Hydroxyluteolin