Capsidiol
precursor
Showing entry for Capsidiol
Identification
- PhytoHub ID
- PHUB000110
- Name
- Capsidiol
- Systematic Name
- Not Available
- Synonyms
- (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol1be
- CAS Number
- Not Available
- Average Mass
- 236.355
- Monoisotopic Mass
- 236.177630013
- Chemical Formula
- C15H24O2
- IUPAC Name
- (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol
- InChI Key
- BXXSHQYDJWZXPB-OKNSCYNVSA-N
- InChI Identifier
InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
- SMILES
C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C
- Structure
Structure for Capsidiol
Calculated Properties
- Solubility (ALOGPS)
- 8.47e-01 g/l
- LogS (ALOGPS)
- -2.45
- LogP (ALOGPS)
- 2.70
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 40.46
- Refractivity
- 70.51679999999999
- Polarizability
- 27.467877962109306
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.870269296051214
- pKa (strongest acidic)
- 14.349248791835814
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 28283
- PubChem
- 161937
- Chemistry Dashboard
- DTXSID50190703
- MetaboLights
- MTBLC28283
- PeakForestCompound
- 000102
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- ["Eremophilane sesquiterpenoids", "Germacrenes", "eremophilane sesquiterpenoid"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Eremophilane sesquiterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,2.49188595);(41.03857442,2.884347431);(57.03348852,1.831174357);(81.06987282,3.061742971);(93.06987282,4.984196509);(133.1011712,3.373975937);(135.1168204,1.634879707);(153.0909994,2.459795239);(154.098824,1.663613549);(155.1066486,2.219988327);(161.1324696,3.796739167);(162.1039099,3.4213292);(163.1117345,2.752535486);(164.1195591,4.367853298);(165.1273837,2.704494053);(167.1066486,2.317740459);(176.1195591,2.183933193);(177.1273837,4.496259502);(178.1352083,4.262290415);(190.1352083,3.486577699);(191.1430329,7.073987656);(192.1508575,5.449718535);(193.1586821,1.75128359);(205.1586821,1.802356075);(206.1665067,2.443529287);(207.137947,3.894656479);(208.1457716,2.123532148);(209.1535962,1.981083246);(218.1665067,4.663000135);(219.1743313,2.784408027);(221.1535962,5.637092372) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (39.02292522,0.9181569652);(41.03857442,2.23562876);(73.04679982,2.862076704);(75.02606472,5.120564625);(81.06987282,1.269898444);(89.04171392,0.9469071744);(133.1011712,1.266818091);(134.1089958,1.207348338);(161.1324696,1.146843567);(221.1356091,1.000232004);(235.1512583,1.795394762);(236.1590829,1.271807338);(249.1669075,2.18403165);(250.1747321,1.083491171);(263.1825567,2.208257316);(264.1903813,2.012928876);(277.1982059,0.7644531806);(278.2060305,0.8147223839);(290.2060305,0.8538784791);(291.2138551,2.624449113);(297.170047,0.9110353431);(299.1856962,0.9602967519);(307.2087692,0.8371492452);(311.1856962,1.219428515);(312.1935208,0.7501933187);(325.2013454,0.8163305793);(351.2169946,1.146481534);(364.2248192,1.109979808);(365.2326438,6.558021688);(366.2348929,2.173640159);(367.2330195,0.802809368) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,0.967639486);(41.03857442,1.450122207);(65.03857442,1.125181688);(81.06987282,1.774068404);(93.06987282,1.157844059);(132.0933466,0.8440939874);(133.1011712,1.617299219);(134.1089958,2.206581727);(153.0909994,1.095324449);(155.1066486,0.8784338048);(161.1324696,1.312694602);(162.1039099,2.647513686);(162.1402942,0.9220426591);(163.1117345,1.420581428);(164.1195591,1.755223702);(165.1273837,1.09123794);(167.1066486,1.138464395);(176.1195591,1.087334532);(177.1273837,2.302073117);(178.1352083,1.915674369);(190.1352083,1.805067521);(191.1430329,3.619987041);(192.1508575,2.98793981);(193.1586821,0.9075345233);(205.1586821,0.9072615834);(206.1665067,1.204661932);(207.137947,1.836431056);(209.1535962,0.928370462);(218.1665067,2.344350051);(219.1743313,2.722641603);(221.1535962,2.870937824) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (67.05477522,0.3703386815);(69.07042529,0.5095709627);(81.07042529,0.644222426);(83.08607535,1.927766561);(85.10172542,0.310337989);(93.07042529,0.371181963);(95.08607535,0.7268512328);(97.10172542,0.424908466);(135.1173755,0.38686134);(151.1122901,0.4723995825);(155.1072047,0.5606254677);(161.1330255,0.8809902457);(163.1122901,0.39535325);(163.1486756,1.44445836);(167.1072047,0.3779225371);(169.1228548,0.5734784213);(175.1122901,1.097977078);(177.1279402,1.835476042);(179.1435902,1.863634684);(191.1435902,0.6805376546);(193.1228548,0.5745920235);(193.1592403,0.5470959024);(195.1385048,0.5922682156);(197.1541549,1.445647347);(201.1643257,17.37702286);(203.1435902,0.4926938681);(207.1385048,0.3117144828);(209.1541549,0.3633975014);(219.1748904,39.95202806);(221.1541549,0.7006757068);(237.185455,21.78797109) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (53.03912516,1.177906069);(67.05477522,1.724612452);(69.07042529,1.592918377);(81.07042529,1.663378523);(83.08607535,3.26118875);(85.10172542,1.308965939);(93.07042529,2.775216751);(95.08607535,1.819578388);(121.0653399,1.023783298);(133.1017254,3.286695144);(135.08099,1.448103857);(135.1173755,2.510025796);(149.09664,2.021102589);(151.1122901,1.433855618);(153.0915547,1.292039586);(155.1072047,1.61834068);(159.1173755,1.602030725);(161.1330255,2.20574701);(163.1122901,1.948894219);(163.1486756,1.112052038);(169.1228548,1.500291808);(175.1122901,2.979286021);(177.1279402,3.391366793);(179.1435902,3.765617724);(193.1228548,1.917014998);(197.1541549,1.081975017);(201.1643257,14.4753252);(203.1435902,1.58855105);(207.1748904,1.076965797);(219.1748904,22.35166428);(237.185455,9.045505496) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,2.802268012);(53.03912516,5.216343039);(55.05477522,3.276888997);(57.07042529,1.717861635);(65.03912516,1.863957591);(67.05477522,8.810545433);(69.07042529,5.071744888);(81.07042529,1.984492135);(83.08607535,4.294082591);(91.05477522,3.43810957);(93.07042529,6.542215301);(95.08607535,4.532763432);(121.0653399,2.12604149);(133.1017254,1.640451646);(135.08099,2.736131);(135.1173755,3.602088107);(137.09664,2.518640051);(139.1486756,1.791059668);(141.1643257,1.791059668);(145.1017254,1.615183624);(149.09664,3.079289849);(151.1122901,5.096177263);(153.1279402,1.902949083);(159.1173755,1.981385057);(161.1330255,4.164825895);(163.1122901,2.851131122);(163.1486756,2.587648986);(191.1435902,2.485633268);(201.1643257,3.324917166);(203.1435902,3.601629623);(221.1541549,1.552484808) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1801357491);(43.01838972,0.3095120684);(45.03403978,0.0981790134);(57.03403978,0.1387465953);(67.05477522,0.1482435808);(71.04968984,0.3867034926);(73.06533991,0.2552755945);(81.07042529,0.0900932561);(133.1017254,0.0544276692);(153.0915547,0.0890143037);(159.1173755,0.0885128081);(161.1330255,0.4562219294);(163.1122901,0.1851686186);(163.1486756,0.1225445883);(167.1072047,0.2974185032);(177.1279402,0.4187807751);(179.1435902,0.2481778479);(187.1486756,0.0630304684);(189.1279402,0.2279539189);(191.1435902,0.7508447691);(193.1592403,0.2303368422);(195.1385048,0.0845198993);(199.1486756,3.747704134);(201.1279402,0.172522203);(203.1435902,0.2973268603);(205.1592403,1.479141731);(207.1385048,0.1767354522);(209.1541549,0.0913833247);(217.1592403,20.92294227);(219.1385048,1.183161619);(235.169805,67.00524011) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2802458837);(17.00273965,0.3555006003);(41.00273965,0.2304706184);(43.01838972,0.6724301694);(57.03403978,0.472845511);(67.05477522,0.2475934017);(69.03403978,0.2175298127);(71.04968984,0.4718895326);(73.06533991,0.2042797865);(81.07042529,0.2836393526);(133.1017254,0.3398423656);(135.1173755,0.399586662);(159.1173755,0.6562338118);(161.1330255,1.643850497);(163.1486756,0.9813424479);(167.1072047,0.4963655664);(175.1122901,0.658108372);(177.1279402,2.610440519);(179.1435902,0.2398022547);(189.1279402,0.2122288756);(191.1435902,0.8504224229);(195.1385048,0.5337429075);(199.1486756,3.680521334);(201.1279402,0.3198468967);(203.1435902,0.2235198858);(205.1592403,0.8821341722);(207.1385048,0.2021059523);(209.1541549,0.2321693457);(217.1592403,35.5960505);(219.1385048,1.482883393);(235.169805,44.32237715) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.986093408);(43.01838972,4.396991942);(57.03403978,1.144705915);(69.03403978,1.128190834);(71.04968984,2.013584774);(81.07042529,1.429055825);(133.1017254,4.432957273);(135.1173755,3.310224134);(145.1017254,1.968832131);(147.1173755,1.908812108);(151.0759046,1.274308055);(159.1173755,3.320778684);(161.09664,2.280315601);(161.1330255,8.243538925);(163.1122901,1.459580359);(163.1486756,3.39333064);(167.1072047,2.199748863);(175.1122901,1.985153621);(177.1279402,3.882014682);(179.1072047,1.191693509);(189.1279402,4.19647521);(191.1072047,1.115231169);(191.1435902,2.312303918);(195.1385048,1.358321969);(201.1279402,4.564725859);(203.1072047,4.113113461);(203.1435902,3.100484977);(205.1592403,3.015208019);(217.1592403,3.330293801);(219.1385048,15.28948435);(235.169805,4.654445987) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (161.13357,4.85);(161.13357,4.85);(161.13357,4.85);(191.14414,5.88);(191.14414,5.88);(191.14414,5.88);(191.14414,5.88);(193.15979,8.09);(193.15979,8.09);(217.15979,13.65);(217.15979,13.65);(217.15979,13.65);(217.15979,13.65);(217.15979,13.65);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0);(235.17035,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,22.3);(57.03459,8.87);(131.08662,46.33);(133.10227,100.0);(145.06589,11.51);(147.08154,7.91);(153.0921,10.8);(153.0921,10.8);(157.10227,7.52);(161.13357,22.08);(161.13357,22.08);(161.13357,22.08);(163.07645,9.81);(163.14922,8.71);(165.0921,11.13);(165.0921,11.13);(167.10775,16.1);(179.10775,10.45);(179.10775,10.45);(179.10775,10.45);(189.12849,11.93);(189.12849,11.93);(191.10775,9.37);(191.10775,9.37);(191.14414,28.15);(191.14414,28.15);(191.14414,28.15);(191.14414,28.15);(193.1234,14.13);(193.15979,7.85);(193.15979,7.85);(199.14922,22.52);(201.12849,17.87);(201.12849,17.87);(201.12849,17.87);(217.15979,25.8);(217.15979,25.8);(217.15979,25.8);(217.15979,25.8);(217.15979,25.8);(219.13905,42.56);(219.13905,42.56);(219.13905,42.56);(219.13905,42.56);(219.13905,42.56);(219.13905,42.56);(219.13905,42.56);(233.1547,12.46);(233.1547,12.46);(233.1547,12.46);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28);(235.17035,62.28) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (163.14813,10.43);(163.14813,10.43);(175.11174,14.64);(175.11174,14.64);(175.11174,14.64);(177.12739,23.95);(177.12739,23.95);(177.12739,23.95);(177.12739,23.95);(179.14304,20.2);(179.14304,20.2);(179.14304,20.2);(179.14304,20.2);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(193.12231,24.94);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(195.13796,42.68);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(219.17434,9.92);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,15.27);(57.03349,16.94);(67.05423,50.69);(75.04406,6.54);(81.06988,10.08);(81.06988,10.08);(81.06988,10.08);(83.04914,9.11);(83.04914,9.11);(83.08553,8.52);(83.08553,8.52);(85.06479,6.4);(85.06479,6.4);(119.08553,9.41);(135.08044,15.21);(135.08044,15.21);(135.11683,71.62);(137.13248,6.51);(137.13248,6.51);(137.13248,6.51);(147.08044,14.89);(147.08044,14.89);(147.08044,14.89);(147.11683,6.03);(151.11174,8.24);(151.11174,8.24);(151.11174,8.24);(161.13248,18.82);(161.13248,18.82);(161.13248,18.82);(161.13248,18.82);(163.14813,11.49);(163.14813,11.49);(165.09101,6.37);(165.09101,6.37);(165.09101,6.37);(165.09101,6.37);(165.09101,6.37);(165.09101,6.37);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(169.12231,7.43);(175.11174,36.51);(175.11174,36.51);(175.11174,36.51);(177.12739,44.22);(177.12739,44.22);(177.12739,44.22);(177.12739,44.22);(179.14304,35.62);(179.14304,35.62);(179.14304,35.62);(179.14304,35.62);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(193.12231,12.52);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(195.13796,33.4);(197.15361,11.05);(197.15361,11.05);(197.15361,11.05);(197.15361,11.05);(201.16378,7.85);(209.18999,7.09);(209.18999,7.09);(209.18999,7.09);(209.18999,7.09);(209.18999,7.09);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(219.17434,41.42);(235.16926,11.04);(235.16926,11.04);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0);(237.18491,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,100.0);(53.03858,7.93);(55.05423,18.29);(55.05423,18.29);(65.03858,15.06);(67.05423,38.84);(69.06988,63.41);(77.03858,6.33);(79.05423,27.55);(79.05423,27.55);(81.03349,8.62);(81.03349,8.62);(81.06988,37.61);(81.06988,37.61);(81.06988,37.61);(83.04914,5.99);(83.04914,5.99);(117.06988,6.14);(117.06988,6.14);(119.08553,10.25);(131.08553,6.27);(133.06479,16.4);(135.11683,26.25);(147.08044,21.15);(147.08044,21.15);(147.08044,21.15);(149.09609,8.16);(149.09609,8.16);(149.09609,8.16);(151.11174,5.33);(151.11174,5.33);(151.11174,5.33);(155.10666,5.81);(155.10666,5.81);(155.10666,5.81);(155.10666,5.81);(155.10666,5.81);(161.09609,4.88);(167.17943,6.71);(169.19508,4.7);(175.11174,13.99);(175.11174,13.99);(175.11174,13.99);(191.14304,7.55);(191.14304,7.55);(201.16378,19.49);(203.14304,6.71);(203.14304,6.71);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(219.17434,5.46);(221.15361,5.23);(221.15361,5.23);(221.15361,5.23);(221.15361,5.23);(221.15361,5.23) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show |
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