Carnosol
precursor
Showing entry for Carnosol
Identification
- PhytoHub ID
- PHUB000008
- Name
- Carnosol
- Systematic Name
- Not Available
- Synonyms
- Picrosalvin
- CAS Number
- Not Available
- Average Mass
- 330.424
- Monoisotopic Mass
- 330.183109317
- Chemical Formula
- C20H26O4
- IUPAC Name
- Not Available
- InChI Key
- XUSYGBPHQBWGAD-PJSUUKDQSA-N
- InChI Identifier
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
- SMILES
CC(C)C1=CC2=C(C(O)=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
- Structure
Structure for Carnosol
Calculated Properties
- Solubility (ALOGPS)
- 3.95e-02 g/l
- LogS (ALOGPS)
- -3.92
- LogP (ALOGPS)
- 4.35
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene lactones
- Direct Parent Name
- Diterpene lactones
- Alternative Parent Names
- ["1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "Carbonyl compounds", "Carboxylic acid esters", "Delta valerolactones", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenanthrenes and derivatives", "Tetralins"]
- External Descriptor Annotations
- ["Abietanes", "diterpenoid"]
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Delta valerolactone", "Delta_valerolactone", "Diterpene lactone", "Diterpenoid", "Hydrocarbon derivative", "Isochromane", "Lactone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenanthrene", "Tetralin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,1.110589802);(27.02292522,3.681548921);(28.03074982,0.9792247791);(29.03857442,0.844996095);(43.05422362,1.068698912);(55.05422362,2.918771094);(70.07769742,1.425894468);(71.08552202,1.360906655);(83.08552202,2.350438434);(215.1066486,1.102073327);(243.137947,0.8495658061);(271.1692454,4.947472862);(272.172653,1.017649772);(286.1199506,1.562229093);(287.1277752,1.373474565);(287.1641595,3.840159647);(288.1355998,2.384535642);(289.1434244,2.007141709);(290.151249,0.9977857455);(291.1590736,0.9014489129);(300.1355998,0.9671280699);(301.1434244,0.9702319936);(302.151249,1.201976989);(303.1590736,1.02483303);(312.1719841,1.057674496);(313.1798087,0.935151822);(314.151249,2.602525697);(315.1590736,6.616976696);(316.1624813,1.440082733);(329.1747228,1.048205821);(330.1825474,2.839973529) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.545472762);(42.04639902,0.6877718153);(43.05422362,0.6377435792);(55.05422362,1.152569898);(67.05422362,0.8829789302);(70.07769742,0.6763736864);(71.08552202,0.6455466876);(73.04679982,4.395786999);(83.08552202,1.079335886);(372.2115079,0.692424453);(373.2193325,1.19260286);(401.2142466,2.404043168);(402.2170424,0.7561790939);(402.2220712,2.515296144);(403.2248687,0.7915504815);(403.2298958,1.158357581);(415.248293,10.61322157);(416.2506769,3.9961247);(417.2492718,1.46591841);(430.1989982,0.6583415696);(431.2068228,1.519881419);(431.2432071,7.068745692);(432.2146474,1.147670014);(432.2455928,2.664197214);(433.222472,0.8853189258);(433.2442391,0.9917731986);(445.222472,0.7143758751);(458.2302966,1.448486324);(459.2381212,6.740107774);(460.2405366,2.618309284);(461.2393389,0.9888369554) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.110589802);(27.02292522,4.264144322);(28.03074982,0.9792247791);(41.03857442,1.297462003);(43.05422362,1.068698912);(55.05422362,3.591505646);(69.06987282,1.499619012);(70.07769742,1.425894468);(71.08552202,1.360906655);(83.08552202,2.950376048);(245.0808276,1.738833111);(259.0964768,2.974607042);(260.1043014,0.9596652452);(273.112126,1.265444527);(286.1199506,1.562229093);(287.1277752,3.008919705);(288.1355998,2.384535642);(289.1434244,2.007141709);(290.151249,0.9977857455);(291.1590736,0.9014489129);(300.1355998,0.9671280699);(301.1434244,1.727010595);(302.151249,1.201976989);(303.1590736,1.02483303);(312.1719841,1.057674496);(313.1798087,0.935151822);(314.151249,2.602525697);(315.1590736,11.67875626);(316.1624813,2.541700842);(329.1747228,1.048205821);(330.1825474,2.839973529) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.05477522,0.2260929279);(57.07042529,0.9454084492);(59.08607535,0.1759783728);(67.05477522,0.1262707054);(69.07042529,0.6566996075);(71.08607535,1.36517732);(81.07042529,0.1222498411);(83.08607535,0.2933086809);(85.10172542,0.2067686636);(203.1072047,0.1315818624);(205.1228548,0.1262638832);(245.0813839,0.1426508736);(247.097034,0.1586836547);(259.097034,0.6372541377);(261.112684,1.307669836);(263.1283341,0.1097799486);(271.1334195,0.1664953403);(273.112684,0.6073210324);(275.1283341,0.8953388993);(287.1283341,2.302810348);(289.1439842,6.916533451);(291.1596342,0.5163208094);(299.1647196,0.122994594);(299.1647196,0.1177257764);(301.1439842,0.2762704395);(301.1803697,0.2379251911);(303.1596342,0.4527975231);(305.1752843,0.1188765024);(313.1803697,3.569908226);(315.1596342,1.046720341);(331.1909343,75.92012276) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,2.148993861);(43.05477522,4.658474749);(45.07042529,1.190090035);(57.07042529,2.374709726);(67.05477522,1.455090782);(69.07042529,2.336089106);(71.08607535,2.793072159);(81.07042529,0.9332637924);(83.08607535,3.414404378);(85.10172542,6.454352462);(219.0657338,0.6434098529);(243.1021193,0.8058137144);(245.0813839,1.019369333);(245.1177694,0.873441686);(247.097034,1.595965581);(257.1177694,1.350761274);(259.097034,1.69512274);(259.1334195,2.528329444);(261.112684,2.38104795);(271.1334195,1.605611529);(273.112684,1.409126969);(273.1490695,0.633382695);(275.1283341,1.792599553);(287.1283341,5.419933719);(289.1439842,12.87596709);(291.1596342,1.753248435);(301.1803697,4.268808431);(303.1596342,0.6376813211);(313.1803697,4.259791219);(315.1596342,1.538243541);(331.1909343,23.15380287) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,6.401977414);(43.05477522,2.223394958);(53.03912516,1.807426706);(55.05477522,1.806785279);(57.07042529,11.46208792);(59.08607535,1.186060232);(65.03912516,1.830993596);(67.05477522,6.968302004);(69.07042529,4.955172701);(71.08607535,3.308755583);(81.07042529,6.100348876);(83.08607535,7.83344738);(97.06533991,1.781288599);(201.0915547,1.720975514);(203.1072047,4.473005958);(213.0915547,1.944502019);(215.1072047,1.532478053);(217.1228548,3.88149894);(231.1021193,1.295631187);(243.1021193,4.766952345);(245.0813839,2.776911514);(247.097034,1.35521028);(257.1177694,1.363876135);(259.097034,1.482212219);(275.2011051,1.679494556);(287.1283341,1.459987657);(289.1439842,1.24829075);(301.1439842,1.507019113);(303.1596342,1.277715642);(313.1803697,3.633805508);(315.1596342,4.934391357) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1690364321);(27.0234751,0.1118439701);(41.03912516,0.0388999282);(43.05477522,0.0717352564);(55.05477522,0.192649388);(69.07042529,0.0826840535);(83.04968984,0.1264307576);(83.08607535,0.0473703668);(97.06533991,0.0394102016);(203.1072047,0.0519101317);(205.1228548,0.0435443428);(231.1021193,0.0652505214);(233.1177694,0.0531558925);(245.0813839,0.0890408529);(245.1177694,0.075543459);(259.097034,0.0910490775);(261.112684,0.0504853723);(269.1541549,0.1117026537);(271.169805,0.3947038539);(273.112684,0.1912027696);(273.185455,0.087682544);(285.112684,0.1463624091);(287.1283341,1.162373366);(289.1439842,0.095758458);(299.1647196,0.0872894374);(301.1439842,0.4075850916);(303.1596342,0.0420804493);(311.1647196,1.137868576);(313.1439842,0.1881988888);(313.1439842,0.3809236341);(329.1752843,94.16622786) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.03912516,0.1548020233);(55.05477522,0.3891829051);(69.07042529,0.2061432236);(83.04968984,0.2120847673);(83.08607535,0.3091522614);(97.06533991,0.1444056668);(203.1072047,0.2294492696);(205.1228548,0.1375137415);(233.1177694,0.2132385159);(245.0813839,0.1844424044);(245.1177694,0.1859451299);(259.097034,0.2280879967);(261.112684,0.1412555841);(267.1385048,0.1308199056);(269.1177694,0.740533969);(269.1541549,0.5761668347);(271.097034,0.1625018783);(271.1334195,0.1711859111);(271.169805,1.347872301);(273.112684,0.3781400519);(273.185455,0.4863545126);(285.112684,1.422253471);(287.1283341,9.653206935);(289.1439842,0.2952725021);(299.1283341,0.2328186029);(299.1647196,0.3193566708);(301.1439842,0.6128566736);(311.1647196,3.982537452);(313.1439842,0.7633620741);(313.1439842,0.9733415517);(329.1752843,75.01571521) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.03912516,2.633559935);(55.05477522,3.108684396);(67.05477522,2.235093527);(69.07042529,1.887643127);(83.04968984,1.440374674);(83.08607535,2.557924521);(201.0915547,1.433938005);(203.1072047,5.009286767);(205.1228548,2.669217875);(229.0864693,1.389448866);(229.1228548,1.430565562);(233.1177694,2.613977935);(267.1021193,1.442353967);(267.1385048,2.015178202);(269.1177694,4.924822469);(269.1541549,3.579735941);(271.097034,3.834540209);(271.1334195,1.881546137);(271.169805,2.817441495);(273.112684,2.438003881);(285.112684,4.628367509);(287.1283341,9.543664436);(289.1439842,1.844080953);(295.1334195,3.437537412);(297.112684,1.770381981);(297.1490695,2.542038477);(299.1647196,1.979530258);(301.1439842,2.00944751);(311.1647196,7.505626028);(313.1439842,6.867816609);(329.1752843,6.528171337) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (273.18491,5.24);(273.18491,5.24);(275.20056,5.72);(329.17474,45.66);(329.17474,45.66);(329.17474,45.66);(329.17474,45.66);(329.17474,45.66);(329.17474,45.66);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0);(331.19039,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05423,18.71);(55.05423,12.29);(57.06988,15.59);(67.05423,47.52);(69.06988,100.0);(81.06988,8.82);(81.06988,8.82);(203.10666,8.78);(203.10666,8.78);(203.10666,8.78);(203.10666,8.78);(205.12231,41.75);(205.12231,41.75);(205.12231,41.75);(205.12231,41.75);(207.13796,24.98);(207.13796,24.98);(215.10666,10.47);(217.12231,9.02);(217.12231,9.02);(257.18999,15.37);(265.14344,8.44);(265.14344,8.44);(269.15361,69.65);(271.16926,10.93);(271.16926,10.93);(273.18491,97.76);(273.18491,97.76);(275.20056,17.42);(285.18491,10.67);(285.18491,10.67);(287.12779,16.45);(287.12779,16.45);(287.12779,16.45);(287.12779,16.45);(287.12779,16.45);(287.12779,16.45);(289.14344,9.5);(289.14344,9.5);(289.14344,9.5);(289.14344,9.5);(289.14344,9.5);(291.15909,8.6);(291.15909,8.6);(301.17982,49.47);(301.17982,49.47);(313.17982,8.55);(313.17982,8.55);(313.17982,8.55);(313.17982,8.55);(313.17982,8.55);(313.17982,8.55);(315.15909,15.82);(315.15909,15.82);(315.15909,15.82);(315.15909,15.82);(329.17474,32.02);(329.17474,32.02);(329.17474,32.02);(329.17474,32.02);(329.17474,32.02);(329.17474,32.02) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (327.16018,7.38);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0);(329.17583,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (67.05532,20.85);(69.07097,16.76);(201.0921,81.87);(203.10775,100.0);(205.1234,9.85);(217.1234,8.43);(233.11832,14.01);(245.11832,7.04);(245.11832,7.04);(261.11323,13.82);(263.12888,5.83);(271.17035,8.95);(313.14453,8.09);(313.14453,8.09);(329.17583,10.95);(329.17583,10.95);(329.17583,10.95);(329.17583,10.95);(329.17583,10.95);(329.17583,10.95) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Basil | Herbs and Spices | Publications | Show | |
| Common oregano | Herbs and Spices | Publications | Show | |
| Common sage | Herbs and Spices | Publications | Show | |
| Common thyme | Herbs and Spices | Publications | Show | |
| Rosemary | Herbs and Spices | Publications | Show | |
| Rosemary tea | Teas and herbal teas | Publications | Show | |
| White sage (Salvia apiana) | Herbs and Spices | 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