Nuatigenin
precursor
Showing entry for Nuatigenin
Identification
- PhytoHub ID
- PHUB000015
- Name
- Nuatigenin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 430.629
- Monoisotopic Mass
- 430.308309832
- Chemical Formula
- C27H42O4
- IUPAC Name
- (1'S,2S,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol
- InChI Key
- NELZMZLNTYWIPD-MLBSDYKWSA-N
- InChI Identifier
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
- SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2
- Structure
Structure for Nuatigenin
Calculated Properties
- Solubility (ALOGPS)
- 4.54e-03 g/l
- LogS (ALOGPS)
- -4.98
- LogP (ALOGPS)
- 3.20
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 58.92
- Refractivity
- 121.79399999999998
- Polarizability
- 51.45945620846557
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3963371594677016
- pKa (strongest acidic)
- 14.369273629173774
- Number of Rings
- 6
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15574
- PubChem
- 440453
- Chemistry Dashboard
- DTXSID10331493
- PeakForestCompound
- 000010
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Furospirostanes and derivatives
- Direct Parent Name
- Furospirostanes and derivatives
- Alternative Parent Names
- ["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Hydrocarbon derivatives", "Ketals", "Oxacyclic compounds", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
- External Descriptor Annotations
- ["Furospirostanols and derivatives", "Furostan and derivatives", "sapogenin", "spirostan"]
- 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", "Furospirostane-skeleton", "Hydrocarbon derivative", "Hydroxysteroid", "Ketal", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "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 | (71.04968984,1.005942077);(83.04968984,0.9433358066);(85.06533991,1.129762355);(87.08098997,0.6750891187);(89.06025453,4.72761434);(91.07590459,1.457157923);(103.0759046,0.7597488343);(253.1803697,0.7550891856);(253.1956258,2.102281266);(255.2112759,0.9678829452);(257.2269259,0.7048810097);(271.2061905,3.485275055);(275.2374906,1.347246654);(277.2531407,1.571116702);(281.2269259,2.917722429);(283.242576,1.624238951);(285.2582261,1.146127176);(289.2167552,1.359520423);(299.2374906,5.139398282);(301.2531407,2.449962878);(303.2687907,1.844969004);(305.2844408,1.142910172);(307.2273199,0.7550891856);(317.2480553,2.324184037);(373.27427,0.7395354832);(395.2950055,3.207455315);(399.2899201,0.9487519373);(401.3055702,0.9241232103);(413.3055702,26.83391879);(415.2848347,1.176313523);(431.3161349,23.83335593) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01838972,3.205310855);(67.05477522,1.536816373);(71.04968984,4.211451647);(71.08607535,1.389129216);(73.06533991,1.751517401);(83.04968984,2.454935724);(85.06533991,1.480719368);(109.0653399,1.554482573);(159.1173755,2.293844711);(227.1799757,1.429286018);(253.1803697,1.379870683);(253.1956258,14.08313258);(257.2269259,2.534318664);(269.1905404,1.879237191);(271.2061905,8.496764993);(273.2218405,2.004977187);(277.2531407,2.075453975);(281.2269259,4.642963696);(285.2582261,2.37470689);(299.2374906,3.901284191);(301.2531407,2.074534403);(305.2844408,1.970280629);(307.2273199,1.379870683);(359.25862,1.752626283);(371.25862,1.6100159);(373.27427,2.981769357);(385.27427,2.043826761);(395.2950055,4.247718043);(413.3055702,10.12086101);(415.2848347,1.459518343);(431.3161349,5.678774648) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.05477522,3.450488471);(51.0234751,3.396022636);(53.03912516,2.76061425);(69.07042529,2.705795098);(71.04968984,2.431745867);(73.06533991,2.750252297);(79.05477522,2.093320995);(83.04968984,2.314487052);(109.0653399,2.004233883);(159.1173755,2.873749113);(213.1643257,4.909327841);(227.1799757,2.431053227);(229.1956258,2.618591597);(231.1748904,3.800955708);(265.1803697,2.335765166);(271.2061905,2.351170159);(281.2269259,3.323184721);(283.242576,6.833511588);(285.2582261,3.589721834);(291.1960197,2.335765166);(297.2218405,2.009032726);(299.2374906,9.055314133);(301.2531407,3.880121334);(359.25862,2.118252556);(371.25862,2.22822192);(373.27427,2.963434874);(383.2950055,3.747854569);(385.27427,3.052817954);(387.2899201,2.273961952);(399.2899201,2.916854553);(415.2848347,4.44437676) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.3573703129);(31.01838972,0.314976363);(39.0234751,0.4945620745);(53.00273965,0.3660365901);(55.01838972,0.341298532);(57.03403978,2.723633099);(59.04968984,1.011544454);(67.05477522,0.399797323);(71.04968984,1.203946716);(85.06533991,4.465598846);(87.08098997,0.5299995941);(129.0551691,0.380992833);(253.1956258,0.5601667333);(271.2061905,1.634851224);(281.2269259,0.68478964);(283.242576,0.3310378032);(299.2374906,7.724609203);(301.2531407,0.6218584861);(337.2531407,1.693922841);(341.2480553,0.4338780697);(353.2480553,0.4881664598);(355.2637054,1.860449351);(357.2793554,0.604842718);(381.2793554,0.5595597472);(393.2793554,0.9347911586);(397.27427,0.5884949296);(399.2899201,0.8225304752);(399.2899201,1.160881638);(411.2899201,11.88677534);(413.2691847,0.5630056279);(429.3004848,54.25563182) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (53.03912516,1.059679878);(55.05477522,6.368187312);(57.03403978,0.7051176121);(57.07042529,0.7586713467);(59.04968984,1.376318006);(65.03912516,0.6525499317);(67.05477522,2.379022331);(69.03403978,1.815742458);(69.07042529,1.150972134);(71.04968984,4.345546772);(73.06533991,1.130158491);(81.03403978,1.059596134);(83.04968984,5.760753528);(85.06533991,20.99593753);(87.08098997,3.861066455);(281.2269259,0.8185750398);(283.242576,1.172465096);(297.2218405,2.174446602);(299.2374906,5.975136314);(301.2531407,1.316860466);(303.2687907,0.7006213668);(327.2324052,0.6647674835);(341.2480553,2.333166164);(379.2637054,0.6036314904);(381.2793554,4.540666351);(397.27427,2.909296919);(399.2899201,4.759938655);(411.2899201,6.086089889);(411.2899201,1.596216817);(413.2691847,1.329013785);(429.3004848,9.599787643) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.030606839);(43.01838972,1.275439742);(53.03912516,6.599857672);(55.01838972,1.959120766);(55.05477522,4.41958871);(57.03403978,2.787639626);(59.04968984,1.661164128);(67.01838972,1.093128884);(69.03403978,11.17888927);(71.04968984,2.836639956);(83.04968984,1.168703841);(85.0289544,3.204966516);(85.06533991,2.037946262);(87.04460446,1.230241555);(125.0602545,1.39357321);(271.2061905,1.728485181);(287.2011051,1.421092172);(297.2218405,9.63586591);(299.2374906,7.485497634);(303.2687907,1.479842032);(315.2324052,1.248982647);(323.2374906,1.352320428);(325.2167552,2.887513262);(339.2324052,4.06420025);(341.2116698,2.140223356);(341.2480553,10.31889863);(343.2273199,2.717696941);(355.2273199,1.462933787);(357.2429699,5.223730762);(359.25862,1.504466325);(413.2691847,1.450743706) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Oat | Cereals and cereal products | 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