Sageone
precursor
Showing entry for Sageone
Identification
- PhytoHub ID
- PHUB002039
- Name
- Sageone
- Systematic Name
- Not Available
- Synonyms
- 4(1H)-phenanthrenone, 2,3,9,10-tetrahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)
- 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one
- 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
- 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one
- CAS Number
- Not Available
- Average Mass
- 300.398
- Monoisotopic Mass
- 300.172544633
- Chemical Formula
- C19H24O3
- IUPAC Name
- 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one
- InChI Key
- NPQAMUFQEFLLCY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
- SMILES
CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1
- Structure
Structure for Sageone
Calculated Properties
- Solubility (ALOGPS)
- 2.70e-02 g/l
- LogS (ALOGPS)
- -4.05
- LogP (ALOGPS)
- 4.15
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 57.53
- Refractivity
- 88.49009999999997
- Polarizability
- 34.30664328700379
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.3162756502594535
- pKa (strongest acidic)
- 9.099790010086057
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 6481824
- FooDB (Compounds)
- FDB018088
- HMDB
- HMDB0038684
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
- Diterpenoids
- Direct Parent Name
- Diterpenoids
- Alternative Parent Names
- ["1-hydroxy-4-unsubstituted benzenoids", "Cyclohexenones", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Naphthols and derivatives", "Organic oxides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-4-unsubstituted benzenoid", "1-naphthol", "2-naphthol", "Abietane diterpenoid", "Aromatic homopolycyclic compound", "Benzenoid", "Carbonyl group", "Cyclohexenone", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Ketone", "Naphthalene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (28.03074982,0.7864778209);(69.06987282,0.9465104914);(120.0569623,0.8212952222);(124.0882607,0.7941269918);(201.0909994,1.221479598);(202.098824,2.341027513);(215.0702643,1.633258025);(229.0859135,1.094703071);(229.1222978,4.777250283);(230.0937381,1.560718215);(230.1257005,0.8179079544);(231.1015627,1.140597703);(243.137947,3.840404572);(244.1457716,2.14284761);(245.1535962,1.361757524);(257.1172119,3.28911334);(257.1535962,3.070639501);(258.1250365,0.9532834237);(258.1614208,0.8805567099);(268.1457716,0.8067993316);(269.1535962,0.834282898);(270.1614208,1.089537731);(271.1328611,1.444505318);(271.1692454,1.255614239);(272.1406857,1.611776134);(272.17707,1.920003364);(273.1485103,0.834911881);(284.1406857,1.609492949);(285.1485103,4.873147828);(286.1519152,1.002726591);(300.1719841,0.9783967715) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,4.192572199);(69.06987282,0.8566197392);(73.04679982,3.754761147);(75.02606472,2.554631312);(89.04171392,0.9788877001);(273.1305232,0.7825421066);(274.1383478,1.103304341);(301.1618216,1.115539938);(315.1774708,2.139354098);(316.1852954,1.454329105);(317.19312,1.038040771);(329.19312,0.7194453236);(330.2009446,1.01379879);(342.2009446,0.7539722415);(343.2087692,1.544610789);(355.2087692,1.223966178);(371.2036833,1.709804269);(372.2115079,1.641671123);(373.2193325,0.9364305341);(375.1806103,0.7060179929);(401.1962595,0.844475097);(401.2326438,1.891619946);(402.2040841,0.6532439838);(402.2349947,0.6904966869);(415.2119087,0.6382459617);(416.2197333,0.6741970217);(417.2275579,0.7482251379);(428.2197333,1.158816494);(429.2275579,11.83077384);(430.2299405,4.455447076);(431.2285838,1.65856763) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (28.03074982,0.7864778209);(69.06987282,0.9465104914);(120.0569623,0.8212952222);(124.0882607,0.7941269918);(201.0909994,1.221479598);(202.098824,2.341027513);(215.0702643,1.633258025);(229.0859135,1.094703071);(229.1222978,4.777250283);(230.0937381,1.560718215);(230.1257005,0.8179079544);(231.1015627,1.140597703);(243.137947,3.840404572);(244.1457716,2.14284761);(245.1535962,1.361757524);(257.1172119,3.28911334);(257.1535962,3.070639501);(258.1250365,0.9532834237);(258.1614208,0.8805567099);(268.1457716,0.8067993316);(269.1535962,0.834282898);(270.1614208,1.089537731);(271.1328611,1.444505318);(271.1692454,1.255614239);(272.1406857,1.611776134);(272.17707,1.920003364);(273.1485103,0.834911881);(284.1406857,1.609492949);(285.1485103,4.873147828);(286.1519152,1.002726591);(300.1719841,0.9783967715) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.03403978,0.3616058918);(57.07042529,0.2893338306);(71.08607535,0.7371054176);(123.08099,0.4810733565);(137.09664,1.20368455);(149.0602545,0.382422687);(149.09664,0.3857421191);(151.0759046,0.4807598002);(151.1122901,0.456541124);(163.0759046,0.6807873197);(165.0915547,1.161257227);(177.0915547,0.3784805673);(179.1072047,0.4606750657);(201.0915547,0.5567646807);(203.1072047,0.8517849717);(231.1021193,0.3657840204);(241.1228548,0.4842394581);(243.1385048,0.4662905736);(245.1541549,0.6454909062);(255.1385048,0.3821496242);(257.1177694,1.866632487);(257.1541549,1.04066645);(259.1334195,5.834178659);(259.169805,1.093202687);(261.1490695,0.4602669345);(269.1541549,0.6697612632);(271.169805,1.067626128);(273.1490695,0.5444013172);(283.169805,11.33137669);(285.1490695,1.049541579);(301.1803697,63.83037262) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.546067827);(43.05477522,3.241442168);(57.03403978,1.553321066);(57.07042529,1.800014751);(67.05477522,1.854174732);(69.07042529,2.621404937);(71.08607535,3.935108113);(123.08099,5.654560513);(137.09664,4.339430154);(149.0602545,1.802999737);(149.09664,2.043295075);(151.0759046,5.02449217);(151.1122901,4.287244798);(165.0915547,3.73750032);(177.0915547,1.730816647);(179.1072047,4.787532838);(201.0915547,1.866581292);(203.1072047,2.340921814);(229.1228548,1.810490137);(231.1021193,1.488963422);(241.1228548,2.224132154);(243.1385048,2.065517722);(245.1177694,1.556832857);(245.1541549,1.894777616);(257.1177694,3.041800422);(259.1334195,6.69494075);(269.1541549,2.195866748);(271.169805,4.74439669);(283.169805,4.247522702);(285.1490695,2.284517946);(301.1803697,11.58333188) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.620291893);(51.0234751,4.686237114);(53.03912516,2.946328146);(55.05477522,2.61816977);(57.07042529,5.849674627);(67.05477522,3.6242572);(69.07042529,4.451275587);(71.08607535,4.622175152);(93.07042529,4.168083678);(109.1017254,2.172738339);(117.0704253,2.331051686);(119.0860754,1.929267537);(143.0860754,3.072361103);(145.1017254,1.74239979);(149.09664,1.716578728);(163.0759046,2.650013082);(173.09664,3.046417504);(175.0759046,2.386871073);(183.1173755,2.030746021);(185.1330255,1.98838743);(199.0759046,4.066650393);(199.1486756,3.173778057);(201.0915547,5.328970812);(203.1072047,2.703891488);(213.0915547,1.847022927);(223.1486756,2.065458017);(243.1748904,2.97044555);(269.1541549,5.026112796);(271.169805,2.12704131);(283.169805,4.784369007);(285.1490695,5.252934182) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (27.0234751,0.0962333779);(69.07042529,0.0818499038);(83.04968984,0.1230933052);(97.06533991,0.1649541909);(121.0653399,0.2648589031);(123.08099,0.0751770155);(135.08099,0.1088839165);(149.0602545,0.2597119703);(149.09664,0.2535835592);(151.0759046,0.0695159269);(163.0759046,0.1048017112);(177.0915547,0.2535835592);(201.0915547,0.3149214972);(203.1072047,0.0914600758);(215.1072047,0.0731224469);(239.1435902,0.1092814047);(241.1592403,0.3845003354);(243.1385048,0.0815937112);(243.1748904,0.0815968558);(255.1021193,0.1346648124);(255.1385048,0.0925762761);(257.1177694,1.064407944);(257.1541549,0.3261391108);(259.1334195,0.0926895969);(267.1385048,0.1872490129);(269.1541549,0.2882498776);(271.1334195,0.3479776402);(281.1541549,3.806440075);(283.1334195,0.1348514754);(283.1334195,0.6180873469);(299.1647196,89.91394317) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.1818525219);(55.01838972,0.315584558);(55.05477522,0.2246862377);(69.07042529,0.2731293337);(83.04968984,0.211209615);(95.04968984,0.1824912829);(97.06533991,0.6636837757);(121.0653399,0.6342881771);(149.0602545,0.5894482954);(149.09664,0.5922125211);(173.09664,0.1994370202);(177.0915547,0.5922125211);(201.0915547,0.7774908687);(215.1072047,0.1814153526);(229.0864693,0.3596320845);(239.1072047,0.5485953761);(239.1435902,0.5818299416);(241.1228548,0.2767817616);(241.1592403,1.374728858);(243.1385048,0.2653477869);(243.1748904,0.5019112138);(255.1021193,1.322029887);(257.1177694,9.498180005);(257.1541549,0.1903402935);(259.1334195,0.2880794195);(269.1177694,0.2135745704);(269.1541549,0.4852859276);(271.1334195,0.6245427398);(281.1541549,4.644896624);(283.1334195,1.281252198);(299.1647196,71.92384923) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,13.17018214);(55.01838972,1.63030315);(55.05477522,3.060771292);(67.05477522,1.525686442);(83.04968984,1.579638991);(97.06533991,1.522227358);(121.0653399,3.396723318);(135.08099,1.963043435);(149.0602545,1.481105215);(201.0915547,1.998372183);(229.0864693,1.937935708);(229.1228548,1.500790807);(237.1279402,1.628596578);(239.1072047,3.350884816);(239.1435902,3.837735452);(241.0864693,3.734963354);(241.1228548,3.020125725);(241.1592403,2.898095526);(243.1021193,2.470943677);(255.1021193,3.044461216);(257.1177694,7.241034864);(259.1334195,1.490321763);(265.1228548,1.8955799);(267.1021193,1.742398345);(267.1385048,2.013192765);(267.1385048,1.779411531);(269.1541549,5.522539568);(271.1334195,2.416112803);(281.1541549,6.188852883);(283.1334195,6.752575248);(299.1647196,4.205393949) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (241.15979,4.24);(241.15979,4.24);(241.15979,4.24);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(257.11832,6.3);(271.17035,8.61);(271.17035,8.61);(271.17035,8.61);(271.17035,8.61);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(281.1547,6.51);(297.14962,20.64);(297.14962,20.64);(297.14962,20.64);(297.14962,20.64);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0);(299.16527,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.05532,27.2);(121.06589,61.77);(121.06589,61.77);(121.06589,61.77);(137.09719,49.2);(163.07645,48.86);(171.08154,24.83);(171.08154,24.83);(173.09719,40.73);(175.07645,31.44);(175.11284,54.02);(177.0921,23.2);(177.0921,23.2);(187.11284,98.93);(201.0921,31.97);(201.0921,31.97);(201.0921,31.97);(213.0921,37.25);(215.10775,44.81);(227.10775,42.97);(227.10775,42.97);(227.14414,25.84);(239.10775,50.55);(239.10775,50.55);(239.10775,50.55);(239.10775,50.55);(241.08702,100.0);(241.08702,100.0);(241.15979,54.63);(241.15979,54.63);(241.15979,54.63);(243.10267,48.78);(243.10267,48.78);(243.10267,48.78);(251.10775,25.13);(251.10775,25.13);(255.10267,28.57);(255.10267,28.57);(255.10267,28.57);(255.10267,28.57);(255.13905,89.96);(255.13905,89.96);(255.13905,89.96);(255.13905,89.96);(255.13905,89.96);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.11832,42.0);(257.1547,25.73);(265.1234,78.72);(265.1234,78.72);(265.1234,78.72);(265.1234,78.72);(267.10267,59.73);(267.10267,59.73);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(281.1547,54.65);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(283.13397,58.74);(297.14962,73.58);(297.14962,73.58);(297.14962,73.58);(297.14962,73.58);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98);(299.16527,21.98) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(283.16926,10.71);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,4.9);(201.09101,4.28);(201.09101,4.28);(203.10666,11.42);(203.10666,11.42);(203.10666,11.42);(203.10666,11.42);(215.10666,6.89);(215.10666,6.89);(215.10666,6.89);(215.10666,6.89);(241.12231,8.8);(241.12231,8.8);(241.12231,8.8);(241.12231,8.8);(243.13796,25.07);(243.13796,25.07);(243.13796,25.07);(243.17434,24.83);(243.17434,24.83);(245.15361,5.31);(253.12231,4.3);(255.13796,9.7);(255.13796,9.7);(255.13796,9.7);(255.13796,9.7);(255.13796,9.7);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(257.15361,14.41);(259.13287,6.77);(259.13287,6.77);(259.13287,6.77);(269.15361,10.01);(269.15361,10.01);(269.15361,10.01);(269.15361,10.01);(269.15361,10.01);(269.15361,10.01);(269.15361,10.01);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(271.16926,27.18);(273.18491,6.1);(273.18491,6.1);(273.18491,6.1);(273.18491,6.1);(273.18491,6.1);(273.18491,6.1);(273.18491,6.1);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(283.16926,11.36);(285.14852,7.7);(285.14852,7.7);(285.14852,7.7);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(299.16417,10.64);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0);(301.17982,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,56.38);(43.05423,49.72);(55.05423,29.66);(69.06988,17.73);(79.05423,37.88);(81.06988,90.37);(81.06988,90.37);(93.06988,16.21);(123.08044,41.06);(137.09609,21.53);(137.09609,21.53);(137.09609,21.53);(149.05971,18.7);(177.12739,20.05);(187.11174,49.56);(187.11174,49.56);(187.11174,49.56);(187.11174,49.56);(199.07536,38.71);(201.09101,27.05);(201.09101,27.05);(203.10666,74.62);(203.10666,74.62);(203.10666,74.62);(203.10666,74.62);(213.09101,32.05);(213.09101,32.05);(213.09101,32.05);(215.10666,37.55);(215.10666,37.55);(215.10666,37.55);(215.10666,37.55);(217.12231,41.03);(217.12231,41.03);(217.12231,41.03);(217.12231,41.03);(231.10157,25.93);(231.10157,25.93);(233.11722,22.98);(233.11722,22.98);(233.11722,22.98);(233.11722,22.98);(235.13287,32.63);(235.13287,32.63);(241.12231,64.17);(241.12231,64.17);(241.12231,64.17);(241.12231,64.17);(241.15869,100.0);(241.15869,100.0);(243.13796,63.42);(243.13796,63.42);(243.13796,63.42);(243.17434,73.8);(243.17434,73.8);(245.18999,18.98);(245.18999,18.98);(257.11722,18.41);(257.11722,18.41);(257.11722,18.41);(257.11722,18.41);(257.11722,18.41);(257.11722,18.41);(257.11722,18.41);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(271.16926,60.91);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(283.16926,17.21);(285.14852,41.18);(285.14852,41.18);(285.14852,41.18) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rosemary | Herbs and Spices | 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