PhytoHub: Showing entry for Chrysosplenetin

Chrysosplenetin

Identification

PhytoHub ID

PHUB000656

Name

Chrysosplenetin

Systematic Name

Not Available

Synonyms

Polycladin
Quercetagenin 3,6,7,3'-tetramethyl ether

CAS Number

Not Available

Average Mass

374.345

Monoisotopic Mass

374.10016754

Chemical Formula

C₁₉H₁₈O₈

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

InChI Key

NBVTYGIYKCPHQN-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.47e-02 g/l
LogS (ALOGPS): -3.92
LogP (ALOGPS): 2.66
Hydrogen Acceptors: 8
Hydrogen Donors: 2
Rotatable Bond Count: 5
Polar Surface Area: 103.68000000000002
Refractivity: 97.04120000000002
Polarizability: 37.68828195780985
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.310828115417551
pKa (strongest acidic): 7.712977157548502
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 3689
PubChem: 5281608
KNApSAcK: C00004704
MetaboLights: MTBLC3689
FooDB (Compounds): FDB005989
PeakForestCompound: 000513

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavonols

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: O-methylated flavonoids
Direct Parent Name: 7-O-methylated flavonoids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations: ["Flavones and Flavonols", "a flavonol derivative", "dihydroxyflavone", "flavonols", "tetramethoxyflavone"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "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	(124.0518764,0.9470618483);(150.0311413,0.8902802725);(152.0467905,1.726924694);(165.0182308,1.413333343);(178.0260554,2.414892078);(178.0624397,0.8030716884);(179.03388,1.052276774);(180.0417046,4.680060166);(181.0495292,3.727511285);(196.0366187,0.8784327429);(224.0679171,0.8154101874);(302.0784804,1.936167201);(303.086305,1.51380381);(304.0941296,1.419498209);(328.0577453,0.8987357272);(329.0655699,0.9436811778);(330.0733945,1.690427626);(331.0812191,2.702746903);(342.0733945,2.160289368);(343.0812191,2.823304051);(344.0890437,3.66119323);(345.0968683,1.677891471);(346.1046929,4.405607144);(347.1080974,0.9111466526);(356.0890437,1.133621538);(357.0968683,0.9027023719);(358.0683086,2.223204622);(359.0761332,5.155190909);(360.0795329,1.065784506);(373.0917824,0.8227568932);(374.099607,2.637053228)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(124.0518764,0.9470618483);(150.0311413,0.8902802725);(152.0467905,1.726924694);(165.0182308,1.413333343);(178.0260554,2.414892078);(178.0624397,0.8030716884);(179.03388,1.052276774);(180.0417046,4.680060166);(181.0495292,3.727511285);(196.0366187,0.8784327429);(224.0679171,0.8154101874);(302.0784804,1.936167201);(303.086305,1.51380381);(304.0941296,1.419498209);(328.0577453,0.8987357272);(329.0655699,0.9436811778);(330.0733945,1.690427626);(331.0812191,2.702746903);(342.0733945,2.160289368);(343.0812191,2.823304051);(344.0890437,3.66119323);(345.0968683,1.677891471);(346.1046929,4.405607144);(347.1080974,0.9111466526);(356.0890437,1.133621538);(357.0968683,0.9027023719);(358.0683086,2.223204622);(359.0761332,5.155190909);(360.0795329,1.065784506);(373.0917824,0.8227568932);(374.099607,2.637053228)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,5.637996451);(152.0467905,0.8110564253);(153.0546151,0.7103420759);(178.0260554,1.712296774);(179.03388,1.435676287);(180.0417046,4.223120963);(181.0495292,2.841819955);(195.0287941,0.7307670139);(196.0366187,0.6934774958);(197.0444433,1.302616684);(345.0968683,0.8549336641);(361.1101796,0.8884418489);(373.0917824,1.820216472);(374.099607,1.904457105);(375.1074316,0.8770533432);(376.1336534,0.7672863609);(387.0894445,0.6932541199);(401.1050937,0.9308766142);(402.1129183,1.243223204);(403.1207429,2.84463813);(404.1234589,0.7981697852);(414.1129183,1.322792633);(415.1207429,1.707002877);(416.1285675,2.215044486);(417.1363921,0.8559589459);(418.1442167,2.489714669);(419.1469626,0.7275729114);(430.1078324,1.839747579);(431.115657,6.729280226);(432.1183994,1.966001474);(446.1391308,1.143067491)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.03348852,0.8767489656);(73.04679982,5.446362162);(135.0440518,1.076013368);(151.0389659,0.9379232112);(178.0624397,0.7552917091);(179.0702643,0.9901924602);(209.0628405,0.88320442);(237.0577546,2.686764941);(252.0812284,1.860749648);(253.089053,1.861250391);(302.0784804,0.925248519);(303.086305,1.140072127);(359.0945304,0.725830434);(361.1101796,0.9575127707);(373.0917824,1.758627641);(374.099607,1.840017908);(375.1074316,0.8473773727);(376.1336534,1.18855543);(401.1050937,0.8449261585);(402.1129183,1.098139661);(403.1207429,3.346356248);(404.1234589,0.9389455973);(414.1129183,1.289289193);(415.1207429,1.524953132);(416.1285675,2.240357451);(417.1363921,1.006261503);(418.1442167,1.990692348);(430.1078324,1.791429384);(431.115657,6.478458655);(432.1183994,1.892722377);(446.1391308,1.074403566)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(57.03348852,1.646775905);(73.04679982,4.471621958);(223.0784897,1.097853884);(225.0941389,0.8142514124);(237.0577546,2.604085231);(251.1097881,1.059676731);(252.0812284,1.503211756);(253.0526687,0.7428809167);(253.089053,2.588418457);(269.0839671,1.224089434);(374.1180042,0.8432731283);(375.1258288,1.056060313);(417.118405,0.9389329143);(433.1497034,1.659431358);(445.1313062,2.568954242);(446.1340747,0.7800635748);(446.1391308,2.687839336);(447.141901,0.8165662988);(447.1469554,1.237818301);(448.1731772,1.092490048);(473.1446175,1.924702695);(475.1602667,1.779932176);(486.1524421,1.034043037);(487.1602667,1.224661403);(488.1680913,1.679450627);(490.1837405,1.964087556);(491.1861258,0.7417330641);(502.1473562,1.688019022);(503.1551808,6.874119723);(504.1575632,2.595478523);(505.1564337,1.036360863)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.9493060467);(56.06204822,0.7589620653);(57.06987282,1.987445529);(59.03115062,0.7740978075);(178.0260554,0.906907805);(179.03388,1.124686085);(180.0417046,2.236750908);(181.0495292,3.26641703);(182.0573538,0.882444054);(183.0651784,1.867643507);(197.0444433,1.391287747);(345.0968683,0.7167435575);(361.1101796,1.031720884);(373.0917824,1.64572272);(374.099607,1.75002818);(375.1074316,0.9414596934);(387.0894445,1.339720999);(401.1050937,2.091066344);(403.1207429,1.944993208);(417.1000078,2.300521664);(430.1078324,1.219354234);(431.115657,3.06480307);(432.1183994,0.895401462);(432.1234816,2.410598933);(433.1262258,0.7046332593);(433.1313062,1.901899657);(445.1676905,1.040243675);(457.1676905,0.8739767404);(472.15478,1.019081919);(473.1626046,3.717840704);(474.1654198,1.214388663)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.9174070937);(57.06987282,1.920662607);(75.02606472,1.031285178);(135.0440518,1.170245265);(151.0389659,0.9568569752);(179.03388,0.8200141179);(179.0702643,1.074205376);(209.0628405,0.9784779601);(237.0577546,2.951618456);(239.0734038,2.290040742);(253.0526687,1.066562627);(303.086305,1.257666982);(345.0788812,0.9914842612);(359.0945304,0.9127427433);(361.1101796,1.265701841);(373.0917824,0.8630468805);(374.099607,1.69196688);(375.1074316,0.9102245541);(387.0894445,1.070161657);(401.1050937,2.201324699);(403.1207429,1.97877248);(417.1000078,1.647670506);(430.1078324,1.17889929);(431.115657,2.948488798);(432.1183994,0.861419517);(432.1234816,2.332162901);(433.1313062,1.779359563);(445.1676905,1.017099163);(472.15478,1.198709463);(473.1626046,4.158013273);(474.1654198,1.358165823)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,0.7331544675);(57.03348852,1.210821164);(57.06987282,1.25948944);(237.0577546,1.948178123);(295.1360006,1.523937198);(311.1309147,0.847262192);(417.1727764,0.8939980911);(431.115657,2.559644404);(432.1183994,0.7478161855);(459.1653526,0.7715373023);(475.196651,1.08654559);(487.1238824,1.73670645);(487.1782538,1.801328076);(489.1395316,6.057485792);(489.193903,1.030470804);(490.1418811,2.217515504);(491.1406543,0.8877344054);(491.1551808,2.349997099);(492.1575335,0.860988592);(501.1759159,0.7483810544);(515.1915651,1.985253309);(516.1940061,0.794469614);(517.2072143,1.070893328);(531.1864792,1.77835956);(545.2021284,2.754165825);(546.2045987,1.134866087);(546.209953,0.8664056458);(547.2177776,1.490176999);(586.2412514,0.9239628702);(587.249076,3.732354489);(588.2516205,1.666631627)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(33.03403978,0.0474844644);(55.01838972,0.0564900814);(57.03403978,0.0978248172);(59.04968984,0.0128328866);(73.0289544,0.0627561224);(99.04460446,0.1494328717);(179.0708192,0.0186556361);(197.0449984,0.5741309553);(221.0449984,0.0036157395);(277.0712131,0.1317937641);(289.0712131,0.0161225068);(303.0868632,0.0434821572);(305.0661278,0.0408249037);(313.0712131,0.0405654601);(315.0868632,0.0493705062);(317.0661278,0.1119416696);(319.0817778,0.057009288);(321.0974279,0.3645493526);(327.0504777,0.0194404295);(327.0868632,0.0164610466);(329.0661278,0.2076986706);(329.0661278,0.0271690576);(333.0974279,0.142194308);(343.0453923,0.008886503);(343.0817778,1.622743269);(345.0974279,0.6320552609);(345.0974279,2.254384862);(347.0766924,0.2993011996);(349.0923425,0.101645605);(359.0766924,1.384043428);(375.1079926,91.40509318)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(33.03403978,0.0702550803);(55.01838972,0.1842670491);(57.03403978,0.2770191812);(59.04968984,0.3895559728);(73.0289544,0.0555675688);(81.03403978,0.0464916506);(99.04460446,0.1052498566);(179.0708192,0.3317207163);(197.0449984,1.278169795);(277.0712131,0.4833085888);(289.0712131,0.350146816);(303.0868632,0.582942086);(305.0661278,0.1464139274);(313.0712131,0.6743911417);(315.0868632,1.915194112);(317.0661278,0.4985721032);(319.0817778,0.1516247112);(321.0974279,0.6566112982);(327.0504777,0.1070349194);(327.0868632,0.0506632012);(329.0661278,1.084785966);(329.0661278,0.0924143527);(333.0974279,0.6276216993);(343.0453923,0.0425054148);(343.0817778,4.433085662);(345.0974279,8.056460198);(345.0974279,3.649068242);(347.0766924,0.3616530118);(349.0923425,0.2980011997);(359.0766924,3.073639311);(375.1079926,69.92556517)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,1.549328322);(81.03403978,1.393313953);(125.023869,0.7387620662);(129.0551691,4.577257666);(149.0602545,0.8249557459);(151.0395191,1.162267272);(165.0187836,3.508346713);(167.0344337,3.101855864);(181.0136983,4.118599235);(197.0449984,12.84332632);(271.0606485,1.128610136);(273.039913,1.061563031);(273.0762985,2.283974321);(277.0712131,0.8189964144);(287.0555631,3.518935496);(289.0712131,1.017253019);(303.0868632,3.504752345);(305.0661278,1.71318854);(313.0712131,3.233913623);(315.0868632,2.679064137);(317.0661278,1.713145046);(319.0817778,1.01188917);(327.0504777,2.469567811);(329.0661278,19.27583145);(329.0661278,1.602164842);(343.0453923,3.318520059);(343.0817778,1.928905484);(345.0974279,4.099772226);(349.0923425,1.05332991);(359.0766924,7.297732199);(375.1079926,1.450877578)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(31.01838972,0.2860890204);(41.00273965,0.0742992192);(55.01838972,0.117964955);(57.03403978,0.1255857563);(71.01330434,0.0398747721);(97.0289544,0.0547117552);(147.0446045,0.0075144995);(161.023869,0.0447594632);(177.0551691,0.7552777116);(195.0293483,0.470733766);(275.0555631,0.0060342544);(287.0555631,0.2129814186);(289.0712131,0.0094293494);(301.0712131,0.235068417);(303.0504777,0.0210955431);(311.0555631,0.0101006028);(313.0712131,0.0124045793);(315.0504777,0.0106582684);(317.0661278,0.0656452388);(319.0817778,0.128601216);(325.0348276,0.0076759345);(327.0504777,0.3287166498);(331.0817778,0.1422818624);(341.0297422,0.0287144601);(341.0661278,0.4142104867);(343.0817778,0.4351364318);(343.0817778,1.258914207);(345.0610424,0.0630045328);(347.0766924,0.2320952789);(357.0610424,2.767337862);(373.0923425,91.63308249)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(31.01838972,0.2398923164);(55.01838972,0.4480912753);(57.03403978,0.1484915652);(97.0289544,0.459925492);(161.023869,0.2655517933);(177.0551691,2.59593522);(195.0293483,1.24712853);(229.0136983,0.1272545469);(257.0449984,0.1655416988);(271.0242629,0.4077563363);(275.0555631,0.1877380993);(285.039913,0.1518337877);(287.0555631,2.377402342);(299.0191776,0.4297299628);(301.0348276,0.561015716);(301.0712131,1.269749679);(311.0555631,0.3122731322);(315.0504777,3.565835152);(317.0661278,2.14046235);(319.0817778,0.1151607134);(325.0348276,0.1772928907);(327.0504777,7.583454049);(331.0817778,1.23347418);(341.0297422,0.9301007681);(341.0661278,1.441573316);(343.0817778,1.341307948);(343.0817778,3.885957145);(345.0610424,0.3199120489);(347.0766924,0.3830135794);(357.0610424,21.76751353);(373.0923425,43.71963083)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,1.224608364);(65.00273965,3.698897226);(79.01838972,0.8710022463);(97.0289544,0.8170654626);(105.0340398,1.16637231);(135.0446045,0.8933704521);(137.023869,1.581556175);(147.0446045,3.298889232);(161.023869,6.125895865);(169.0500838,0.8232378578);(177.0551691,8.558734109);(178.9980482,1.569944191);(189.0187836,0.845657069);(195.0293483,1.766442313);(215.0344337,1.326728918);(219.0657338,1.114928171);(229.0136983,1.176829603);(231.0293483,1.052991847);(245.0449984,2.852169802);(257.0449984,2.938028577);(271.0242629,12.68432524);(271.0606485,1.272318638);(285.039913,10.36104935);(287.0555631,3.140243538);(301.0348276,1.530402169);(301.0712131,1.909208253);(303.0504777,1.70400796);(315.0504777,1.233473807);(327.0504777,13.9947415);(341.0297422,3.06087373);(357.0610424,5.40600603)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(375.10744,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(197.04444,3.0);(243.06518,3.0);(315.08631,3.0);(375.10744,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(68.9971,32.0);(137.0597,6.0);(183.06518,26.0);(183.06518,26.0);(197.04444,100.0);(225.07574,25.0);(315.08631,20.0);(375.10744,52.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(195.02989,5.0);(373.09288,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.02949,5.0);(135.04514,7.0);(195.02989,39.0);(343.08232,17.0);(345.09797,4.0);(373.09288,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.00328,71.0);(121.02949,39.0);(122.03732,71.0);(123.04514,57.0);(143.05023,54.0);(171.04514,61.0);(177.05571,57.0);(181.05062,79.0);(195.02989,100.0);(255.06627,50.0);(313.07175,39.0);(343.08232,68.0);(373.09288,50.0)

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 Chrysosplenetin