Nepetin
precursor
Showing entry for Nepetin
Identification
- PhytoHub ID
- PHUB000900
- Name
- Nepetin
- Systematic Name
- Not Available
- Synonyms
- 5,7,3',4'-Tetrahydroxy-6-methoxyflavone
- 6-Methoxyluteolin
- CAS Number
- Not Available
- Average Mass
- 316.265
- Monoisotopic Mass
- 316.058302726
- Chemical Formula
- C16H12O7
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
- InChI Key
- FHHSEFRSDKWJKJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
- SMILES
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
- Structure
Structure for Nepetin
Calculated Properties
- Solubility (ALOGPS)
- 1.17e-01 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 2.75
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 116.45000000000002
- Refractivity
- 81.358
- Polarizability
- 30.76548748290387
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.811468577943619
- pKa (strongest acidic)
- 7.090526422135832
- 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
- 6-O-methylated flavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Catechols", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "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 | (108.020578,0.9651638916);(110.0362272,1.022497694);(121.0284026,1.048640444);(133.0284026,0.8196557336);(134.0362272,1.569151219);(135.0440518,1.153240793);(138.0311413,1.412319112);(164.0104062,1.219171082);(166.0260554,2.19590814);(180.0417046,2.173752917);(181.0495292,1.070469887);(182.0209695,0.8444786755);(182.0573538,0.8859731181);(240.0053203,1.182523059);(242.0209695,1.587147316);(244.0366187,1.513328717);(245.0444433,0.8390001653);(246.0522679,0.9352319233);(272.0315328,0.9600948719);(274.047182,1.143992607);(284.0315328,0.8211580651);(285.0393574,0.9861379465);(286.047182,2.845995367);(287.0550066,2.625156073);(288.0628312,4.057592678);(298.047182,3.083922636);(299.0550066,2.942994272);(300.0264469,1.377784002);(301.0342715,3.678379286);(315.0499207,0.9665009137);(316.0577453,3.392012118) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (108.0216,53.0);(110.0019,157.0);(111.0094,42.0);(119.0132,72.0);(123.0091,35.0);(124.0172,40.0);(124.9874,44.0);(132.0216,154.0);(133.0296,310.0);(134.0378,147.0);(135.0351,47.0);(135.0436,47.0);(136.9884,854.0);(137.9934,74.0);(139.0039,127.0);(146.0372,73.0);(148.0374,42.0);(149.9961,65.0);(158.0386,110.0);(159.0453,34.0);(163.005,71.0);(164.0117,54.0);(164.9905,44.0);(165.9906,247.0);(166.9979,68.0);(170.0379,37.0);(171.0444,65.0);(172.0504,88.0);(173.0269,49.0);(174.0321,112.0);(175.0386,54.0);(185.0266,40.0);(186.0306,57.0);(187.0398,65.0);(188.0469,66.0);(191.0013,46.0);(198.0329,65.0);(199.04,182.0);(200.0461,108.0);(201.0198,321.0);(202.0256,228.0);(203.0346,43.0);(211.039,41.0);(213.0197,116.0);(214.0256,92.0);(215.0354,131.0);(216.0421,165.0);(226.0277,94.0);(227.035,410.0);(228.0414,464.0);(229.0257,112.0);(230.0217,180.0);(231.0284,52.0);(239.0348,54.0);(241.0138,97.0);(242.0192,91.0);(243.0292,407.0);(244.036,92.0);(255.0295,151.0);(256.0361,43.0);(257.0173,35.0);(269.0073,93.0);(270.0155,186.0);(271.024,166.0);(272.0301,121.0);(273.0303,40.0);(282.0177,38.0);(283.0237,83.0);(299.0194,216.0);(300.0269,999.0);(301.0306,122.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (108.0216,53.0);(110.0019,157.0);(111.0094,42.0);(119.0132,72.0);(123.0091,35.0);(124.0172,40.0);(124.9874,44.0);(132.0216,154.0);(133.0296,310.0);(134.0378,147.0);(135.0351,47.0);(135.0436,47.0);(136.9884,854.0);(137.9934,74.0);(139.0039,127.0);(146.0372,73.0);(148.0374,42.0);(149.9961,65.0);(158.0386,110.0);(159.0453,34.0);(163.005,71.0);(164.0117,54.0);(164.9905,44.0);(165.9906,247.0);(166.9979,68.0);(170.0379,37.0);(171.0444,65.0);(172.0504,88.0);(173.0269,49.0);(174.0321,112.0);(175.0386,54.0);(185.0266,40.0);(186.0306,57.0);(187.0398,65.0);(188.0469,66.0);(191.0013,46.0);(198.0329,65.0);(199.04,182.0);(200.0461,108.0);(201.0198,321.0);(202.0256,228.0);(203.0346,43.0);(211.039,41.0);(213.0197,116.0);(214.0256,92.0);(215.0354,131.0);(216.0421,165.0);(226.0277,94.0);(227.035,410.0);(228.0414,464.0);(229.0257,112.0);(230.0217,180.0);(231.0284,52.0);(239.0348,54.0);(241.0138,97.0);(242.0192,91.0);(243.0292,407.0);(244.036,92.0);(255.0295,151.0);(256.0361,43.0);(257.0173,35.0);(269.0073,93.0);(270.0155,186.0);(271.024,166.0);(272.0301,121.0);(273.0303,40.0);(282.0177,38.0);(283.0237,83.0);(299.0194,216.0);(300.0269,999.0);(301.0306,122.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (108.0216,53.0);(110.0019,157.0);(111.0094,42.0);(119.0132,72.0);(123.0091,35.0);(124.0172,40.0);(124.9874,44.0);(132.0216,154.0);(133.0296,310.0);(134.0378,147.0);(135.0351,47.0);(135.0436,47.0);(136.9884,854.0);(137.9934,74.0);(139.0039,127.0);(146.0372,73.0);(148.0374,42.0);(149.9961,65.0);(158.0386,110.0);(159.0453,34.0);(163.005,71.0);(164.0117,54.0);(164.9905,44.0);(165.9906,247.0);(166.9979,68.0);(170.0379,37.0);(171.0444,65.0);(172.0504,88.0);(173.0269,49.0);(174.0321,112.0);(175.0386,54.0);(185.0266,40.0);(186.0306,57.0);(187.0398,65.0);(188.0469,66.0);(191.0013,46.0);(198.0329,65.0);(199.04,182.0);(200.0461,108.0);(201.0198,321.0);(202.0256,228.0);(203.0346,43.0);(211.039,41.0);(213.0197,116.0);(214.0256,92.0);(215.0354,131.0);(216.0421,165.0);(226.0277,94.0);(227.035,410.0);(228.0414,464.0);(229.0257,112.0);(230.0217,180.0);(231.0284,52.0);(239.0348,54.0);(241.0138,97.0);(242.0192,91.0);(243.0292,407.0);(244.036,92.0);(255.0295,151.0);(256.0361,43.0);(257.0173,35.0);(269.0073,93.0);(270.0155,186.0);(271.024,166.0);(272.0301,121.0);(273.0303,40.0);(282.0177,38.0);(283.0237,83.0);(299.0194,216.0);(300.0269,999.0);(301.0306,122.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (108.0233,92.0);(110.0016,374.0);(111.0077,171.0);(132.0219,402.0);(133.0296,999.0);(134.0359,193.0);(135.0437,143.0);(136.9886,598.0);(139.0045,204.0);(143.0515,130.0);(145.0324,165.0);(146.0374,118.0);(158.0393,117.0);(159.0448,120.0);(163.0046,80.0);(164.0149,83.0);(165.9927,114.0);(170.0358,77.0);(171.0468,140.0);(173.0266,179.0);(174.0318,84.0);(175.0411,89.0);(182.0366,84.0);(183.0445,123.0);(185.0258,87.0);(187.0404,103.0);(199.04,406.0);(200.0451,90.0);(201.0198,790.0);(202.0251,113.0);(213.0197,96.0);(214.0284,107.0);(215.0343,150.0);(216.0397,86.0);(226.0277,93.0);(227.0339,420.0);(228.0413,175.0);(229.0172,122.0);(230.024,95.0);(243.0296,190.0);(255.0274,115.0);(271.0232,145.0);(299.0203,161.0);(300.0257,120.0) | |
| LC-MS/MS | LC-ESI-QFT | positive | low | View Spectrum | (299.0556,1.338506305);(302.0413,96.99321048);(317.0656,1.66828322) | |
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (302.0407,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.01838972,0.1223151122);(57.03403978,0.0605099411);(83.01330434,0.1171162454);(85.0289544,0.0348636036);(109.0289544,2.132032278);(133.0289544,0.2398472853);(135.0446045,0.1713308971);(139.0395191,0.0786426617);(141.0551691,0.0380520841);(151.0395191,0.1370058813);(179.0344337,0.0417857087);(183.0293483,0.5967805065);(209.0449984,0.2337338819);(233.0449984,0.1614337053);(235.0606485,0.0549054513);(243.0293483,0.0320017034);(259.0606485,0.0511141529);(261.039913,0.0887379965);(263.0555631,0.1387115318);(269.0449984,0.1222866888);(271.0242629,0.0588239026);(273.039913,0.1840637922);(275.0555631,0.1873722757);(283.0242629,0.0685706916);(285.039913,1.659178292);(287.0555631,1.088906848);(289.0348276,0.2730010133);(291.0504777,0.0900092577);(299.0555631,13.72111472);(301.0348276,0.5758970503);(317.0661278,77.43985484) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01838972,0.6989060737);(57.03403978,0.3746608483);(75.04460446,0.4076258451);(79.01838972,0.5826995099);(109.0289544,4.741627414);(115.0395191,0.5445187056);(135.0446045,0.2880513265);(161.023869,0.3210941617);(167.0344337,0.8784924148);(181.0500838,0.6991645213);(183.0293483,0.8498078283);(203.0344337,0.3386142614);(233.0449984,1.083182968);(235.0606485,0.6029873289);(243.0293483,0.6134929253);(243.0657338,0.2779926863);(245.0449984,0.5804102846);(259.0606485,0.9685381029);(261.039913,0.3929694695);(261.0762985,0.8733562967);(263.0555631,0.5573125392);(269.0449984,1.026837884);(273.039913,0.5510494927);(275.0555631,0.8679930598);(283.0242629,0.3233464627);(285.039913,3.553661803);(287.0555631,7.420920133);(289.0348276,0.3034223017);(299.0555631,17.46637805);(301.0348276,1.037201344);(317.0661278,50.77368396) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,4.061584146);(53.03912516,2.353297045);(55.01838972,2.121765793);(67.01838972,3.110387223);(77.03912516,1.633476428);(79.01838972,2.752752743);(109.0289544,14.01566359);(115.0395191,2.031125611);(123.0446045,2.166304662);(125.023869,2.074813892);(133.0289544,3.274975513);(135.0446045,1.49581275);(137.023869,3.672982088);(139.0395191,3.167268812);(161.023869,3.54021673);(163.0395191,1.612476122);(167.0344337,2.617721787);(175.0395191,1.704379926);(183.0293483,3.185274909);(193.0136983,2.185580842);(201.0187836,1.874736336);(203.0344337,1.968205237);(233.0449984,1.633477199);(243.0293483,3.54189269);(243.0657338,4.683398744);(245.0449984,2.774474277);(269.0449984,6.39025249);(283.0242629,2.838131268);(285.039913,2.320118131);(299.0555631,7.469109312);(301.0348276,1.7283437) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.1343229031);(41.00273965,0.0782163981);(55.01838972,0.0860315962);(107.0133043,0.0722838007);(133.0289544,0.2520947706);(135.008219,0.1363984651);(137.023869,0.5384941708);(139.0395191,0.0568263726);(149.023869,0.3598707195);(155.0344337,0.1648672399);(177.0187836,0.2698538281);(179.0344337,0.3072037326);(181.0136983,0.5992320635);(207.0293483,0.2577535537);(215.0344337,0.356225411);(241.0136983,0.0610630764);(243.0293483,0.5602610265);(257.0449984,0.2149326028);(259.0242629,0.1203088584);(259.0606485,0.062394291);(261.039913,0.0666867774);(271.0242629,0.0666547716);(273.039913,0.3972815092);(283.0242629,0.6490934297);(285.039913,0.8929414555);(287.0191776,0.0612785018);(289.0348276,0.2257369483);(297.039913,3.750098467);(297.039913,0.1066900592);(299.0191776,0.9359606205);(315.0504777,88.15894258) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (31.01838972,0.4298753621);(41.00273965,0.3819036617);(55.01838972,0.3173135898);(71.01330434,0.3722828951);(133.0289544,0.5044424582);(137.023869,1.316825259);(139.0031336,0.4020350014);(155.0344337,0.8459116619);(159.008219,0.4478707456);(163.0031336,0.3824190994);(165.0187836,0.6481863059);(177.0187836,0.5019262571);(179.0344337,0.8578445205);(181.0136983,1.120725864);(190.9980482,0.5350306656);(201.0187836,0.7102381481);(207.0293483,0.8035968166);(215.0344337,3.943187267);(241.0136983,4.059701657);(243.0293483,3.065892171);(257.0449984,1.469415098);(259.0606485,0.399612267);(271.0242629,1.140735016);(273.039913,4.359104945);(283.0242629,2.34443494);(285.039913,3.22622095);(287.0191776,0.3617647038);(289.0348276,0.4331215238);(297.039913,3.65301769);(299.0191776,9.4865416);(315.0504777,51.47882186) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.502216364);(65.00273965,8.837876438);(71.01330434,11.3031758);(92.99765427,3.232281547);(107.0133043,4.319967942);(120.9925689,5.205036099);(123.008219,4.326985027);(131.0133043,2.031031135);(133.0289544,3.077238786);(137.023869,6.101572068);(139.0031336,1.110915522);(149.023869,1.902506711);(159.008219,0.9787636606);(163.0031336,3.350094965);(164.9823981,1.093581014);(173.023869,5.743164522);(175.0395191,1.27345721);(179.0344337,1.540467231);(190.9980482,1.71611961);(197.023869,1.003745175);(201.0187836,4.370672335);(215.0344337,3.299599217);(225.0187836,0.9515591439);(241.0136983,4.19131931);(243.0293483,5.168552934);(257.0086129,1.594198735);(269.0086129,1.735042958);(273.039913,2.114567886);(285.039913,1.276470535);(297.039913,1.008023633);(299.0191776,2.639796488) |
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