3-Methoxynobiletin
precursor
Showing entry for 3-Methoxynobiletin
Identification
- PhytoHub ID
- PHUB000648
- Name
- 3-Methoxynobiletin
- Systematic Name
- Not Available
- Synonyms
- 3,5,6,7,8,3',4'-Heptamethoxyflavone
- CAS Number
- Not Available
- Average Mass
- 432.425
- Monoisotopic Mass
- 432.142032353
- Chemical Formula
- C22H24O9
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one
- InChI Key
- SSXJHQZOHUYEGD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
- SMILES
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
- Structure
Structure for 3-Methoxynobiletin
Calculated Properties
- Solubility (ALOGPS)
- 1.10e-02 g/l
- LogS (ALOGPS)
- -4.59
- LogP (ALOGPS)
- 2.39
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 8
- Polar Surface Area
- 90.91000000000003
- Refractivity
- 112.46899999999997
- Polarizability
- 44.46300880337262
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.093866335295456
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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", "3-O-methylated flavonoids", "3-methoxychromones", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "8-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous ester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (149.0233167,0.7660773664);(164.0467905,0.7278342354);(165.0546151,1.115157047);(192.0780889,1.213853534);(193.0859135,0.7683966908);(196.073003,0.8302322651);(224.0679171,2.772730466);(225.0757417,1.335218936);(240.0628312,1.172010107);(241.0706558,1.552677945);(260.0679171,0.9639966326);(346.1046929,2.733451645);(347.1125175,1.534643251);(348.1203421,1.371132853);(362.1359913,0.952463052);(388.1152562,0.7827648737);(389.1230808,1.234670781);(400.1152562,3.641901942);(401.1186587,0.8779603227);(401.1230808,4.276962005);(402.1264851,1.031697117);(402.1309054,6.335664287);(403.1343115,1.529251789);(403.13873,2.375989834);(404.1465546,5.212468862);(405.1499643,1.259707869);(416.1101703,3.346044852);(417.1135741,0.8078919276);(417.1179949,10.73609568);(418.1214005,2.593806941);(432.1414687,2.059806589) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (149.0233167,0.7660773664);(164.0467905,0.7278342354);(165.0546151,1.115157047);(192.0780889,1.213853534);(193.0859135,0.7683966908);(196.073003,0.8302322651);(224.0679171,2.772730466);(225.0757417,1.335218936);(240.0628312,1.172010107);(241.0706558,1.552677945);(260.0679171,0.9639966326);(346.1046929,2.733451645);(347.1125175,1.534643251);(348.1203421,1.371132853);(362.1359913,0.952463052);(388.1152562,0.7827648737);(389.1230808,1.234670781);(400.1152562,3.641901942);(401.1186587,0.8779603227);(401.1230808,4.276962005);(402.1264851,1.031697117);(402.1309054,6.335664287);(403.1343115,1.529251789);(403.13873,2.375989834);(404.1465546,5.212468862);(405.1499643,1.259707869);(416.1101703,3.346044852);(417.1135741,0.8078919276);(417.1179949,10.73609568);(418.1214005,2.593806941);(432.1414687,2.059806589) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (51.0234751,0.000094524);(57.03403978,0.1150727526);(59.04968984,0.0075809508);(81.03403978,0.0082410434);(83.04968984,0.0032183529);(87.04460446,0.0012534345);(113.0602545,0.148824209);(163.0759046,0.0004225732);(179.0344337,0.0000383013);(193.0864693,0.0190113214);(199.097034,0.0000518003);(211.0606485,0.0036929972);(241.0712131,0.5860773459);(291.0868632,0.0002536764);(291.0868632,0.0009884934);(317.1025133,0.0002173766);(317.1025133,0.0000492576);(321.0974279,0.1379792676);(345.0974279,0.0534990026);(347.1130779,0.0259726062);(347.1130779,0.0007578079);(373.128728,0.0335860671);(373.128728,0.004093598);(375.1079926,0.3312661095);(377.1236426,0.0049042166);(377.1236426,0.3740751872);(387.1079926,0.0200860776);(403.1392927,2.756110882);(403.1392927,1.486070112);(407.1342073,0.2989291512);(433.1498574,93.5775815) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0045470986);(51.0234751,0.037686337);(57.03403978,0.3215188411);(59.04968984,0.2044080762);(81.03403978,0.0617055522);(83.04968984,0.0041688564);(87.04460446,0.0022098632);(113.0602545,0.1121359748);(163.0759046,0.0049785407);(193.0864693,0.3806494793);(211.0606485,0.0342690883);(241.0712131,1.459750408);(291.0868632,0.0039218158);(291.0868632,0.012778145);(297.0974279,0.0015132318);(317.1025133,0.0176476299);(317.1025133,0.0113211303);(321.0974279,0.5573027633);(345.0974279,0.2909456173);(347.1130779,0.4969852805);(347.1130779,0.0095636251);(373.128728,0.3823726893);(373.128728,0.0527809326);(375.1079926,1.317899689);(377.1236426,0.0128296727);(377.1236426,0.7549831467);(387.1079926,0.0855659795);(403.1392927,5.670279585);(403.1392927,3.095872451);(407.1342073,0.5567170252);(433.1498574,84.04069148) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.385495089);(57.03403978,0.4910612102);(81.03403978,2.000084468);(83.04968984,0.7524742956);(87.04460446,0.2545014964);(113.0602545,1.163271332);(163.0759046,1.71975405);(179.0344337,0.3956694662);(193.0864693,0.6081435814);(199.097034,0.2499466191);(211.0606485,14.59012846);(241.0712131,17.93986762);(291.0868632,0.2674261735);(291.0868632,0.8305307338);(297.0974279,0.2303150735);(317.1025133,3.408018332);(317.1025133,1.16432682);(321.0974279,1.825756135);(345.0974279,5.481660778);(347.1130779,4.223732446);(347.1130779,0.6667126575);(373.128728,8.069601212);(373.128728,1.290010205);(375.1079926,1.997218892);(377.1236426,1.68139688);(377.1236426,3.781282428);(387.1079926,3.350585028);(403.1392927,9.569234004);(403.1392927,7.423077644);(407.1342073,0.9843508463);(433.1498574,2.204366016) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0003575959);(29.00273965,0.0092816868);(41.00273965,0.000582596);(55.01838972,0.1191519311);(57.03403978,0.0306219593);(79.01838972,0.0003952662);(81.03403978,0.0003960777);(85.0289544,0.0280195956);(111.0446045,0.0556327122);(135.0446045,0.0004543303);(161.0602545,0.0085108758);(165.0551691,0.0036249484);(191.0708192,0.7726730066);(209.0449984,0.0026486093);(239.0555631,0.4784606431);(295.0817778,0.0003749435);(319.0817778,0.0056325062);(343.0817778,0.0035891558);(343.0817778,0.0011960332);(345.0974279,0.0210060314);(359.0766924,0.0005914814);(371.1130779,0.1029139541);(371.1130779,0.0121552101);(373.0923425,0.0209434136);(375.1079926,0.056009759);(375.1079926,0.0749281176);(385.0923425,0.0484438738);(401.1236426,1.478537887);(401.1236426,1.685144724);(405.1185573,0.6320180785);(431.1342073,94.345703) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (29.00273965,0.076400551);(31.01838972,0.0781986641);(55.01838972,0.2488520812);(57.03403978,0.2755138097);(111.0446045,0.4687317489);(133.0289544,0.1166472528);(135.0446045,0.1386898703);(161.0602545,0.1705188677);(191.0708192,2.834417172);(209.0449984,0.0577028552);(239.0555631,1.370925887);(289.0712131,0.1071677661);(289.0712131,0.0929587061);(295.0817778,0.0574381047);(315.0868632,0.0613808028);(319.0817778,0.2309358035);(343.0817778,1.704521698);(343.0817778,0.4215268711);(345.0974279,3.013998989);(359.0766924,0.5645964583);(359.0766924,0.3453114089);(371.1130779,2.218447758);(371.1130779,0.2461409194);(373.0923425,13.78600782);(375.1079926,1.302900944);(375.1079926,5.026212769);(385.0923425,0.5854849908);(401.1236426,6.843550909);(401.1236426,5.231835947);(405.1185573,1.070119206);(431.1342073,51.25286337) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,5.024042568);(79.01838972,1.55081316);(85.0289544,0.5869765243);(105.0340398,2.930878637);(111.0446045,0.5274158114);(133.0289544,2.748078936);(135.0446045,6.501049337);(161.0602545,7.213100125);(165.0551691,1.646547862);(191.0708192,6.390932185);(209.0449984,2.609974342);(239.0555631,5.77337008);(289.0712131,5.875294788);(289.0712131,4.492111826);(295.0817778,0.9741720613);(315.0868632,1.446139725);(315.0868632,2.448055742);(319.0817778,2.622266665);(343.0817778,6.831742496);(343.0817778,2.169450085);(345.0974279,5.762749803);(359.0766924,1.584276003);(359.0766924,0.9584112548);(371.1130779,6.323795012);(373.0923425,4.035547809);(375.1079926,1.490223336);(375.1079926,2.200151841);(385.0923425,1.11233399);(401.1236426,3.946713618);(401.1236426,1.259251675);(431.1342073,0.9641327022) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (239.0561,5.0);(431.13475,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (135.04514,5.0);(239.0561,39.0);(357.09797,17.0);(403.13983,4.0);(431.13475,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.00328,71.0);(122.03732,71.0);(135.04514,39.0);(137.06079,57.0);(157.06588,54.0);(185.06079,61.0);(221.08192,57.0);(225.07684,79.0);(239.0561,100.0);(299.09249,50.0);(357.09797,68.0);(387.10853,39.0);(431.13475,50.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (433.1493,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (241.07066,3.0);(257.08083,3.0);(389.12309,3.0);(433.1493,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (68.9971,32.0);(227.0914,26.0);(227.0914,26.0);(241.07066,100.0);(269.10196,25.0);(389.12309,20.0);(433.1493,52.0) |
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