Yamogenin
precursor
Showing entry for Yamogenin
Identification
- PhytoHub ID
- PHUB000195
- Name
- Yamogenin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 414.63
- Monoisotopic Mass
- 414.313395212
- Chemical Formula
- C27H42O3
- IUPAC Name
- (1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
- InChI Key
- WQLVFSAGQJTQCK-CAKNJAFZSA-N
- InChI Identifier
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
- SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1
- Structure
Structure for Yamogenin
Calculated Properties
- Solubility (ALOGPS)
- 5.52e-04 g/l
- LogS (ALOGPS)
- -5.88
- LogP (ALOGPS)
- 4.15
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 0
- Polar Surface Area
- 38.69
- Refractivity
- 120.26589999999999
- Polarizability
- 50.54280747580518
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3962771891939112
- pKa (strongest acidic)
- 18.204289505503816
- Number of Rings
- 6
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Oxanes", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Spirostanols and derivatives", "spirostan", "triterpenoid"]
- Substituent Names
- ["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Delta-5-steroid", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Secondary alcohol", "Spirostane skeleton", "Steroid", "Tetrahydrofuran", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.974212807);(59.08607535,1.401767673);(67.05477522,4.686710547);(69.07042529,7.216891779);(71.04968984,1.611726583);(71.08607535,4.476202716);(73.06533991,2.086193545);(73.10172542,1.284429119);(237.185455,0.6837433624);(253.1956258,1.915110249);(255.2112759,0.8775709412);(271.2061905,3.133979701);(275.2374906,1.211265748);(277.2531407,1.421218235);(281.2269259,2.660010671);(283.242576,1.480748619);(285.2582261,1.052851287);(289.2167552,1.544044598);(291.2324052,0.6837433624);(299.2374906,4.586657003);(301.2531407,2.165986161);(303.2687907,1.636320086);(305.2844408,1.033866405);(317.2480553,2.016463709);(355.2637054,0.9593444293);(373.27427,1.496936847);(383.2950055,0.9459739083);(385.3106556,0.8401922628);(397.3106556,21.08815678);(399.2899201,1.227873109);(415.3212202,20.59980775) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,3.174458339);(53.03912516,1.38764528);(57.07042529,5.452308881);(67.05477522,2.764196452);(69.07042529,6.628804436);(71.04968984,2.571374516);(71.08607535,3.661261321);(73.06533991,1.746831264);(109.0653399,1.48393661);(123.08099,1.590327355);(125.09664,1.764975301);(159.1173755,2.13212234);(227.1799757,1.380202169);(253.1956258,14.01186209);(257.2269259,2.561619503);(271.2061905,7.330046707);(273.2218405,1.950652714);(277.2531407,1.980748771);(281.2269259,4.500882003);(285.2582261,2.390850027);(289.2167552,1.324993572);(299.2374906,3.318610146);(301.2531407,1.835788627);(305.2844408,1.880374598);(343.2637054,2.166009464);(355.2637054,2.149458737);(357.2793554,1.679253675);(369.2793554,1.950947194);(397.3106556,5.872503203);(399.2899201,1.955296341);(415.3212202,5.401658367) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,6.089592311);(51.0234751,4.723811051);(53.03912516,3.637430207);(55.05477522,5.156691056);(57.07042529,4.599027399);(67.05477522,14.57357874);(69.07042529,4.086594777);(71.04968984,1.591343224);(71.08607535,5.317775959);(159.1173755,1.793658734);(213.1643257,2.588057522);(221.1541549,1.492208488);(227.1799757,1.543719202);(229.1956258,1.659513865);(247.169805,1.557624383);(249.185455,1.492208488);(271.2061905,1.73363244);(273.185455,1.557624383);(275.2011051,1.492208488);(281.2269259,2.120708216);(283.242576,4.365323956);(285.2582261,2.284647693);(299.2374906,6.618871035);(301.2531407,2.16622384);(355.2637054,3.313434738);(357.2793554,2.052558681);(357.2793554,1.838249144);(369.2793554,1.97137601);(383.2950055,2.110696791);(385.27427,1.692820484);(399.2899201,2.778788692) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,1.254349211);(55.05477522,2.28335507);(57.03403978,0.6328927854);(65.03912516,0.625526418);(67.05477522,0.7040079817);(69.07042529,21.79407418);(71.08607535,1.009072006);(113.0602545,0.3411117739);(125.09664,0.2026844638);(253.1956258,0.682496169);(271.2061905,1.46296283);(273.2218405,0.2188829013);(281.2269259,0.7420125915);(283.242576,0.383368979);(297.2218405,0.2406399726);(299.2374906,6.792615992);(301.2531407,0.5498086817);(341.2116698,0.3032779131);(341.2480553,0.2624515287);(343.2273199,1.119202815);(345.2429699,0.2263771646);(357.2429699,0.3304902298);(371.25862,0.5821206141);(381.2793554,0.2002663933);(383.2950055,0.7364307284);(383.2950055,0.3780968662);(395.2950055,7.763543653);(395.2950055,0.7319945446);(397.27427,0.209032388);(397.27427,0.3273268993);(413.3055702,46.90952626) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (55.05477522,2.385853816);(57.07042529,2.01081198);(67.05477522,1.119459124);(69.07042529,7.87149904);(271.2061905,0.8276079009);(281.2269259,1.244747711);(283.242576,2.057196745);(297.2218405,3.348084138);(299.2374906,9.694812951);(301.2531407,2.182109392);(303.2687907,1.040100289);(309.2218405,0.7489346805);(311.2374906,0.9019593181);(315.2324052,1.196401883);(323.2374906,1.282307035);(325.2167552,2.765783127);(327.2324052,4.794002831);(329.2480553,1.439559482);(339.2324052,2.193284495);(341.2480553,8.381579395);(343.2273199,0.9226478011);(357.2429699,1.178440374);(369.2429699,0.9052381885);(369.2429699,1.082541192);(371.25862,5.881548527);(373.27427,0.7967377436);(383.2950055,0.8051304127);(395.2950055,8.172461151);(395.2950055,2.059400975);(397.27427,1.695840187);(413.3055702,19.01391811) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.03912516,8.042437804);(55.01838972,2.07342134);(55.05477522,4.85864051);(57.07042529,1.484198879);(67.05477522,6.038084785);(69.03403978,7.500159063);(69.07042529,13.31532039);(71.04968984,1.165610834);(71.08607535,0.9379643927);(83.04968984,3.944636623);(85.06533991,1.841927976);(97.06533991,1.166515531);(109.0653399,1.034210016);(125.09664,1.230012305);(271.2061905,1.681093766);(283.2061905,0.9506037963);(287.2011051,1.059036504);(297.2218405,9.649869546);(299.2374906,8.35844951);(303.2687907,1.648915273);(325.2167552,1.961309153);(327.2324052,3.045377131);(339.2324052,2.422787129);(341.2480553,4.315668349);(343.2273199,1.642026155);(343.2637054,1.15517393);(355.2273199,1.263669422);(357.2429699,1.697833328);(381.2793554,1.812953638);(395.2950055,1.012991611);(397.27427,1.689101311) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other 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