PhytoHub: Showing entry for Gardenin B

Gardenin B

Identification

PhytoHub ID

PHUB000884

Name

Gardenin B

Systematic Name

Not Available

Synonyms

5-Hydroxy-6,7,8,4'-tetramethoxyflavone

CAS Number

Not Available

Average Mass

358.346

Monoisotopic Mass

358.10525292

Chemical Formula

C₁₉H₁₈O₇

IUPAC Name

5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

InChI Key

LXEVSYZNYDZSOB-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.30e-02 g/l
LogS (ALOGPS): -4.19
LogP (ALOGPS): 3.07
Hydrogen Acceptors: 7
Hydrogen Donors: 1
Rotatable Bond Count: 5
Polar Surface Area: 83.45000000000002
Refractivity: 94.8049
Polarizability: 36.75246169213864
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.300473967674063
pKa (strongest acidic): 8.46439946309098
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: ["4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations: ["Flavones and Flavonols", "flavones", "monohydroxyflavone", "tetramethoxyflavone"]
Substituent Names: ["1-benzopyran", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "8-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "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 LC-MS/MS	Not Available	Positive	low	View Spectrum	(51.0234751,0.0025081243);(57.03403978,0.1030882459);(81.03403978,0.0006683747);(83.04968984,0.0236177964);(103.0547752,0.0009740936);(105.0340398,0.0004662453);(107.0496898,0.0002946843);(127.0395191,0.0002249171);(133.0653399,0.1986276544);(159.0657338,0.0004156742);(197.0449984,0.001960291);(211.0242629,0.0012602453);(227.0555631,0.6897035203);(243.0657338,0.0011009217);(245.0449984,0.0003142077);(273.0762985,0.0819785318);(277.0712131,0.0366923067);(287.0555631,0.000884085);(299.0919486,0.005458705);(301.0712131,0.0705948339);(303.0868632,0.1174744077);(313.0712131,0.196020695);(315.0504777,0.0003991258);(315.0868632,0.009935812);(317.0661278,0.0012180605);(317.0661278,0.0012180221);(329.1025133,2.694646111);(331.0817778,0.4614952457);(333.0974279,0.3089367059);(343.0817778,0.9503371634);(359.1130779,94.03748519)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0110148164);(51.0234751,0.072782333);(57.03403978,0.1201316627);(77.03912516,0.0026675782);(81.03403978,0.0159224835);(83.04968984,0.2936361114);(103.0547752,0.0043480149);(105.0340398,0.0031426279);(133.0653399,0.4287995565);(197.0449984,0.0111479929);(211.0242629,0.0058673141);(227.0555631,1.208258621);(243.0657338,0.0069390262);(245.0449984,0.0053377869);(257.0449984,0.0029469665);(273.0762985,0.2968728056);(277.0712131,0.6880661408);(287.0555631,0.0220553035);(299.0919486,0.0422977491);(301.0712131,0.325353893);(303.0868632,1.120819902);(313.0712131,0.724056262);(315.0504777,0.0221264764);(315.0868632,0.0368515668);(317.0661278,0.0031837878);(317.0661278,0.0031746134);(329.1025133,4.286735257);(331.0817778,1.359786031);(333.0974279,0.720248884);(343.0817778,2.492929244);(359.1130779,85.66249919)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,1.475584765);(77.03912516,1.018457627);(97.0289544,0.6725869857);(103.0547752,1.71417614);(107.0496898,0.8225325904);(133.0653399,5.178868751);(159.0657338,2.11976896);(177.0551691,1.904259484);(197.0449984,2.921811995);(201.0551691,2.087734467);(211.0242629,4.438152456);(217.0500838,1.288227867);(227.0555631,5.804896772);(231.0657338,0.6492232055);(243.0657338,3.369378895);(245.0449984,0.9495714271);(247.0606485,0.7281895477);(273.0762985,5.756383205);(277.0712131,0.9084665019);(287.0555631,2.839891999);(299.0919486,0.8903710688);(301.0712131,4.045899692);(303.0868632,2.437071546);(313.0712131,26.36947082);(317.0661278,0.817869401);(317.0661278,0.804171491);(329.1025133,7.384581833);(331.0817778,0.7264559232);(333.0974279,0.8569265695);(343.0817778,6.98463322);(359.1130779,2.0343848)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(55.01838972,0.2647894532);(81.03403978,0.0076621423);(85.0289544,0.0041527554);(95.01330434,0.0002955233);(101.0391252,0.0007367906);(105.0340398,0.0004535289);(131.0496898,0.2599041266);(195.0293483,0.0019511247);(199.0395191,0.003122741);(209.0086129,0.0026868276);(225.039913,0.6185524272);(241.0500838,0.0060474702);(243.0293483,0.0006740284);(245.0449984,0.0028785453);(255.0293483,0.0037135201);(255.0657338,0.0003976313);(271.0606485,0.4447615051);(275.0555631,0.0129699203);(297.0762985,0.0193305859);(299.0555631,0.0361129681);(301.0712131,0.0159078194);(311.0555631,0.3949835982);(313.0348276,0.0015611068);(315.0504777,0.0177878605);(315.0504777,0.002855307);(327.0868632,1.924767715);(327.0868632,0.5266989485);(329.0661278,0.3412633341);(331.0817778,1.116054484);(341.0661278,1.869542294);(357.0974279,92.09738392)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(29.00273965,0.0149006386);(41.00273965,0.0523001991);(55.01838972,0.1005067197);(81.03403978,0.1416277539);(85.0289544,0.1110366923);(131.0496898,0.5276887402);(195.0293483,0.0268226796);(199.0395191,0.0227178411);(209.0086129,0.0728852585);(225.039913,1.160022649);(241.0500838,0.2795791612);(243.0293483,0.1467389845);(245.0449984,0.1032775708);(255.0293483,0.1420557464);(255.0657338,0.0190873951);(271.0606485,3.256782402);(275.0555631,0.109840078);(285.039913,0.0640901556);(297.0762985,0.2349388714);(299.0555631,0.2643176094);(301.0712131,0.2831165071);(311.0555631,7.791654079);(313.0348276,0.2794784845);(315.0504777,0.3263490325);(315.0504777,0.0808372009);(327.0868632,5.324883582);(327.0868632,1.860982217);(329.0661278,2.696467746);(331.0817778,2.016354159);(341.0661278,17.44344549);(357.0974279,55.04521435)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.873310203);(55.01838972,3.11393);(81.03403978,0.4917828104);(95.01330434,5.522487524);(101.0391252,0.6384939464);(105.0340398,0.5817062845);(131.0496898,3.145400857);(175.0395191,1.812089521);(189.0187836,1.126178041);(195.0293483,0.4385366078);(199.0395191,2.473330248);(203.0708192,3.458555966);(209.0086129,1.751839099);(215.0344337,2.14719923);(225.039913,1.099063855);(229.0500838,2.251950886);(241.0500838,9.810725154);(243.0293483,2.355539877);(245.0449984,4.980482163);(253.0500838,0.6390293664);(255.0293483,10.04062102);(271.0606485,9.017703305);(285.039913,1.587707232);(311.0555631,14.43267414);(313.0348276,2.474953281);(315.0504777,1.685116895);(327.0868632,1.086463649);(327.0868632,0.3486946455);(331.0817778,0.3674490568);(341.0661278,6.690712052);(357.0974279,0.5562730809)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(359.11252,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(316.09413,1.0);(344.08905,11.0);(359.11252,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(77.03857,5.0);(91.05422,8.0);(123.08044,4.0);(133.06479,14.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(271.09648,9.0);(273.07574,17.0);(285.07574,85.0);(298.08357,41.0);(316.09413,100.0);(343.08122,47.0);(344.08905,35.0);(359.11252,15.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(342.07449,5.0);(357.09797,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(225.04045,10.0);(314.07958,69.0);(342.07449,55.0);(357.09797,100.0)

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

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Showing entry for Gardenin B