Conidendrin
precursor
Showing entry for Conidendrin
Identification
- PhytoHub ID
- PHUB001721
- Name
- Conidendrin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 356.374
- Monoisotopic Mass
- 356.125988364
- Chemical Formula
- C20H20O6
- IUPAC Name
- (3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
- InChI Key
- CAYMSCGTKZIVTN-PJIJBLCYSA-N
- InChI Identifier
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1
- SMILES
COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1
- Structure
Structure for Conidendrin
Calculated Properties
- Solubility (ALOGPS)
- 1.94e-02 g/l
- LogS (ALOGPS)
- -4.26
- LogP (ALOGPS)
- 2.68
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 85.22
- Refractivity
- 94.22000000000001
- Polarizability
- 36.54954505768678
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.590109739506539
- pKa (strongest acidic)
- 9.587003085502715
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Lignan lactones
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Lignan lactones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Aryltetralin lignans", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Naphthofurans", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans", "Tetralins"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-aryltetralin lignan", "1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Naphthofuran", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Tetrahydrofuran", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (44.99765427,0.2330968892);(83.01330434,0.3939188044);(85.0289544,0.2411856557);(97.0289544,0.2318367866);(99.04460446,0.5277833512);(125.0602545,0.2637580082);(137.0602545,0.9917918647);(141.0915547,0.403340088);(219.0657338,0.3633820004);(221.0813839,0.4512420539);(231.0657338,0.4998160791);(233.0813839,1.64237898);(245.0813839,0.2361946707);(247.097034,0.2283776002);(259.097034,3.133792069);(271.097034,1.298206095);(273.112684,0.4622267848);(295.097034,2.088132948);(297.112684,5.658201675);(309.112684,1.607629046);(311.1283341,4.147260175);(313.1439842,2.570905876);(325.1075986,2.32151071);(325.1075986,2.453323393);(327.1232487,0.6914970283);(327.1232487,2.01822135);(339.1232487,3.075468692);(339.1232487,0.9862904108);(341.1025133,0.671536127);(341.1025133,0.3392343669);(357.1338134,59.76846042) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,0.7934546764);(55.05477522,0.7975710352);(83.01330434,2.983735757);(85.0289544,6.812882989);(97.0289544,1.162407246);(99.04460446,3.947034927);(137.0602545,3.685188321);(161.0602545,1.857828084);(217.0500838,0.794262994);(219.0657338,1.544738351);(221.0813839,3.112379709);(231.0657338,1.12943038);(233.0813839,3.147628406);(259.097034,7.349582657);(265.0864693,2.437048985);(271.097034,3.253277344);(273.112684,2.190179018);(279.1021193,0.9995984266);(295.097034,3.238345709);(297.112684,5.570050158);(309.112684,4.039156599);(311.1283341,3.058735858);(313.1075986,1.168720218);(313.1439842,4.911206352);(325.1075986,1.111231632);(325.1075986,3.709289506);(327.1232487,4.552604974);(327.1232487,1.418946284);(339.1232487,3.362733136);(341.1025133,1.17724951);(357.1338134,14.68350076) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (83.01330434,3.874253672);(123.0446045,1.315750824);(125.0602545,1.790198344);(137.0602545,7.605198115);(149.0602545,2.525912875);(161.0602545,8.213326724);(173.0602545,3.126351286);(199.0759046,1.581050934);(225.0915547,5.786202468);(231.0657338,1.391210865);(239.0708192,1.585835146);(241.0864693,1.790272785);(245.0813839,1.267315223);(255.0657338,1.852928295);(257.0813839,1.588138663);(259.097034,1.360576586);(265.0864693,5.411245467);(267.1021193,3.905808107);(269.0813839,1.707291713);(271.097034,3.460488862);(279.0657338,7.520173137);(279.1021193,1.69446998);(281.0813839,4.103043649);(295.097034,8.229277646);(297.112684,4.181342665);(311.0919486,1.535099272);(325.1075986,2.165494271);(327.1232487,4.429170934);(339.1232487,2.406350171);(339.1232487,1.344073034);(341.1025133,1.252148288) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.144488808);(29.00273965,0.3334986547);(31.01838972,0.2663900695);(41.00273965,0.0701099361);(55.01838972,0.2669826923);(59.01330434,0.0767670707);(83.01330434,0.0733514434);(97.0289544,0.1854418863);(107.0133043,0.1406770498);(123.0446045,1.458388202);(125.0602545,0.0632877896);(135.0446045,0.0533004156);(231.0657338,0.0991542053);(271.097034,0.1890568125);(283.097034,0.1402461479);(293.0813839,0.1441499627);(295.097034,0.3534159125);(299.0919486,0.1922021372);(307.097034,0.4421692251);(309.112684,0.4941794171);(311.1283341,5.616430999);(313.1075986,0.2084519747);(323.0919486,0.2195697532);(323.0919486,0.8009517211);(325.1075986,0.4451189634);(325.1075986,0.723353537);(329.1025133,0.1537447118);(337.1075986,1.409001274);(339.0868632,0.3738484606);(339.0868632,1.809969225);(355.1181633,83.05230154) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.5040326781);(55.01838972,0.3100979383);(83.01330434,0.5260594356);(107.0133043,0.7035853849);(123.0446045,1.58639898);(269.1177694,0.5312267463);(279.0657338,0.4975354376);(279.1021193,0.5551943327);(281.0813839,0.9188186404);(281.1177694,0.9464780609);(283.097034,0.5657707693);(293.0813839,1.060482582);(295.097034,5.723436012);(297.0762985,0.7229038555);(299.0919486,0.6217353501);(307.097034,1.168725383);(309.0762985,1.551373951);(309.0762985,0.7707012247);(309.112684,4.803271031);(311.0919486,0.863530812);(311.1283341,23.60597366);(313.1075986,1.252420324);(323.0555631,0.4021402701);(323.0919486,0.5719743006);(323.0919486,2.66542712);(325.1075986,0.3508289982);(325.1075986,3.560330143);(337.1075986,3.646432699);(339.0868632,0.7404116074);(339.0868632,11.22378399);(355.1181633,27.04891828) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,1.854578328);(107.0133043,2.161266453);(123.0446045,2.519419828);(237.0915547,2.579300551);(253.0864693,4.404090771);(255.1021193,1.781038064);(263.0708192,1.780735496);(265.0864693,2.317782776);(267.0657338,2.672670788);(267.1021193,2.698955814);(277.0500838,2.65378047);(279.0657338,5.907185435);(279.1021193,1.799174812);(281.0813839,1.923719302);(281.1177694,2.284768499);(293.0813839,5.897620734);(293.0813839,1.542067285);(295.097034,11.07767798);(297.0762985,2.185980839);(307.0606485,1.850578274);(307.097034,2.94364099);(309.0762985,11.26978429);(309.0762985,2.476159806);(309.112684,3.275916648);(311.1283341,1.569539457);(323.0919486,3.253629172);(323.0919486,2.738268487);(325.1075986,2.043536567);(325.1075986,2.537457094);(337.1075986,3.178176849);(339.0868632,2.821498145) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(325.10705,9.76);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (135.04406,9.64);(135.04406,9.64);(135.04406,9.64);(137.05971,8.63);(137.05971,8.63);(137.05971,8.63);(137.05971,8.63);(137.05971,8.63);(139.07536,4.77);(139.07536,4.77);(139.07536,4.77);(139.07536,4.77);(139.07536,4.77);(139.07536,4.77);(201.05462,7.65);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(233.08084,32.39);(235.09649,18.44);(235.09649,18.44);(235.09649,18.44);(235.09649,18.44);(235.09649,18.44);(241.08592,6.22);(241.08592,6.22);(241.08592,6.22);(259.09649,6.05);(259.09649,6.05);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(271.09649,5.32);(273.11214,15.18);(273.11214,15.18);(273.11214,15.18);(273.11214,15.18);(273.11214,15.18);(273.11214,15.18);(285.11214,6.7);(285.11214,6.7);(285.11214,6.7);(285.11214,6.7);(285.11214,6.7);(285.11214,6.7);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(311.12779,4.74);(313.14344,7.62);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(325.10705,18.75);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(329.13835,16.15);(339.1227,10.36);(339.1227,10.36);(339.1227,10.36);(339.1227,10.36);(339.1227,10.36);(339.1227,10.36);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (135.04406,20.45);(135.04406,20.45);(135.04406,20.45);(137.05971,53.52);(137.05971,53.52);(137.05971,53.52);(137.05971,53.52);(137.05971,53.52);(187.07536,24.23);(189.09101,12.37);(225.09101,16.03);(225.09101,16.03);(227.10666,13.24);(227.10666,13.24);(237.09101,21.11);(237.09101,21.11);(239.10666,12.33);(255.06519,12.75);(257.08084,12.17);(257.08084,12.17);(257.08084,12.17);(257.08084,12.17);(259.09649,24.22);(259.09649,24.22);(269.08084,30.07);(269.08084,30.07);(269.08084,30.07);(269.08084,30.07);(269.08084,30.07);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(271.09649,22.51);(279.10157,22.2);(279.10157,22.2);(281.08084,18.72);(281.08084,18.72);(281.08084,18.72);(281.08084,18.72);(281.11722,22.8);(281.11722,22.8);(281.11722,22.8);(281.11722,22.8);(283.13287,15.14);(283.13287,15.14);(283.13287,15.14);(283.13287,15.14);(285.11214,21.39);(285.11214,21.39);(285.11214,21.39);(285.11214,21.39);(285.11214,21.39);(285.11214,21.39);(293.08084,36.59);(293.08084,36.59);(293.08084,36.59);(295.09649,46.02);(295.09649,46.02);(295.09649,46.02);(297.11214,18.76);(297.11214,18.76);(297.11214,18.76);(299.0914,13.45);(299.0914,13.45);(299.0914,13.45);(301.10705,20.52);(301.10705,20.52);(301.10705,20.52);(301.10705,20.52);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(309.11214,38.94);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(311.12779,53.61);(313.14344,100.0);(327.1227,30.15);(327.1227,30.15);(327.1227,30.15);(327.1227,30.15);(327.1227,30.15);(327.1227,30.15);(327.1227,30.15);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(341.10196,13.3);(355.11761,35.15);(355.11761,35.15);(355.11761,35.15);(355.11761,35.15);(355.11761,35.15);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95);(357.13326,18.95) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (107.01385,26.77);(109.0295,9.35);(123.04515,8.52);(123.04515,8.52);(123.04515,8.52);(255.06628,13.48);(255.06628,13.48);(257.08193,6.51);(257.08193,6.51);(257.08193,6.51);(297.07685,9.75);(297.07685,9.75);(297.07685,9.75);(297.07685,9.75);(297.07685,9.75);(297.07685,9.75);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(309.07685,9.02);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(311.0925,9.64);(323.05611,24.09);(323.0925,5.93);(323.0925,5.93);(323.0925,5.93);(323.0925,5.93);(323.0925,5.93);(337.07176,25.7);(337.07176,25.7);(337.07176,25.7);(337.07176,25.7);(337.10815,7.26);(337.10815,7.26);(337.10815,7.26);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(339.08741,83.19);(351.08741,23.76);(351.08741,23.76);(351.08741,23.76);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(353.10306,15.07);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (217.05063,15.41);(217.05063,15.41);(219.06628,17.81);(269.08193,16.63);(269.08193,16.63);(269.08193,16.63);(269.08193,16.63);(269.08193,16.63);(269.08193,16.63);(279.06628,100.0);(279.06628,100.0);(279.06628,100.0);(281.08193,79.87);(281.08193,79.87);(281.08193,79.87);(281.08193,79.87);(281.08193,79.87);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(283.09758,27.82);(293.04555,18.4);(295.0612,17.03);(295.0612,17.03);(295.0612,17.03);(295.0612,17.03);(295.0612,17.03);(295.09758,86.41);(295.09758,86.41);(295.09758,86.41);(295.09758,86.41);(295.09758,86.41);(297.11323,17.09);(297.11323,17.09);(297.11323,17.09);(299.0925,15.6);(299.0925,15.6);(299.0925,15.6);(307.0612,63.84);(307.0612,63.84);(307.0612,63.84);(307.0612,63.84);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.07685,52.49);(309.11323,18.27);(309.11323,18.27);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(311.0925,45.44);(321.07685,31.98);(321.07685,31.98);(321.07685,31.98);(321.07685,31.98);(321.07685,31.98);(321.07685,31.98);(323.05611,53.76);(337.07176,75.98);(337.07176,75.98);(337.07176,75.98);(337.07176,75.98);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(339.08741,40.33);(351.08741,27.92);(351.08741,27.92);(351.08741,27.92);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37);(353.10306,33.37) |
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