Barringtogenol C
precursor
Showing entry for Barringtogenol C
Identification
- PhytoHub ID
- PHUB000162
- Name
- Barringtogenol C
- Systematic Name
- Not Available
- Synonyms
- Jegosapogenol
- Theasapogenol B
- CAS Number
- Not Available
- Average Mass
- 490.725
- Monoisotopic Mass
- 490.36582471
- Chemical Formula
- C30H50O5
- IUPAC Name
- (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol
- InChI Key
- AYDKOFQQBHRXEW-AAUPIIFFSA-N
- InChI Identifier
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
- SMILES
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O
- Structure
Structure for Barringtogenol C
Calculated Properties
- Solubility (ALOGPS)
- 3.16e-02 g/l
- LogS (ALOGPS)
- -4.19
- LogP (ALOGPS)
- 3.77
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 1
- Polar Surface Area
- 101.15
- Refractivity
- 137.92050000000003
- Polarizability
- 57.307252141161825
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.8351218782716174
- pKa (strongest acidic)
- 13.316977398747767
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- 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
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Oleananes", "pentacyclic triterpenoid", "pentol", "sapogenin"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Primary alcohol", "Secondary alcohol", "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 | (57.07042529,0.322870592);(87.08098997,0.2906487733);(139.1122901,0.2416314948);(141.1279402,0.2870480987);(155.1435902,0.4175130465);(169.1592403,0.2870480987);(209.1905404,0.2870480987);(223.2061905,0.4175130465);(235.2061905,0.2897924413);(255.1596342,0.2310694164);(269.1752843,0.3360328396);(273.2218405,0.2384318942);(275.2374906,0.2760261013);(283.1909343,0.2310289188);(323.2222345,0.2310289188);(337.2378845,0.3360328396);(373.27427,0.2695797154);(405.3004848,0.422425187);(419.3161349,0.2934826388);(433.3317849,0.2613918401);(443.3525204,0.3821734646);(447.3110495,0.3519515635);(449.3266995,0.2966810794);(455.3525204,21.38252038);(455.3525204,17.45678514);(459.347435,0.4626843961);(461.363085,0.6186194666);(463.3423496,0.2658619752);(473.363085,38.35282753);(475.3423496,0.5767326683);(491.3736497,13.88551833) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.07042529,2.023004256);(139.1122901,0.9146546493);(141.1279402,0.7328456776);(155.1435902,0.9342640288);(169.1592403,0.7328456776);(209.1905404,0.7328456776);(223.2061905,0.9342640288);(233.1905404,0.9030865147);(255.2112759,0.9412146463);(263.1647196,0.7931599864);(273.2218405,0.92635527);(275.2374906,1.166751492);(303.1960197,0.7931599864);(331.2273199,0.7931599864);(355.2637054,0.8872304069);(371.25862,1.375137913);(373.27427,1.202275111);(385.27427,0.9619507648);(387.2899201,0.8232243949);(399.2899201,1.628220747);(399.2899201,1.017786027);(401.3055702,1.27169055);(405.3004848,1.078835612);(417.3004848,0.859684495);(419.3161349,0.9633030521);(455.3525204,20.38679923);(455.3525204,24.96829682);(461.363085,0.7703196708);(473.363085,22.9701123);(475.3423496,1.051453252);(491.3736497,4.462067787) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,3.71211483);(67.05477522,3.427092246);(123.1173755,1.848439075);(133.1017254,1.860385778);(151.1486756,1.848439075);(191.1799757,1.848439075);(215.1799757,2.182519107);(235.1334195,2.564854239);(237.1490695,2.152604546);(255.2112759,3.15446816);(257.2269259,2.325637597);(263.1647196,2.483162499);(265.1803697,2.166009273);(273.2218405,2.228274709);(299.2374906,2.714528843);(303.1960197,2.483162499);(305.2116698,2.166009273);(331.2273199,2.483162499);(333.2429699,2.166009273);(371.25862,4.266669854);(373.27427,3.103375509);(385.27427,3.341785153);(387.2899201,2.224346073);(399.2899201,2.901315604);(401.3055702,3.652069009);(443.3525204,5.029514907);(455.3525204,13.90485835);(455.3525204,7.816492616);(461.3266995,2.082288244);(473.363085,2.100672233);(475.3423496,3.761299855) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.4982102279);(85.06533991,0.1519414075);(101.0602545,0.1577387251);(171.1021193,0.4748243892);(173.1177694,0.28986618);(317.2480553,0.1553994705);(373.27427,0.4597303103);(375.2899201,0.3801440381);(387.2899201,0.5656286662);(389.3055702,0.2969222131);(403.2848347,0.1595821497);(417.3004848,0.3390660304);(427.3212202,0.1651580514);(429.3368703,0.1893363334);(429.3368703,0.7181107196);(431.3525204,0.3219935289);(439.3212202,0.3351323044);(441.3368703,0.3425861112);(441.3368703,5.105015684);(445.3317849,0.3107826424);(447.347435,0.2721199882);(453.3368703,5.16144748);(453.3368703,4.429273351);(455.3161349,0.1853068499);(457.3317849,1.179323849);(457.3317849,0.5269078689);(459.347435,4.847707037);(459.347435,5.296444561);(471.347435,23.4912061);(473.3266995,0.4438869775);(489.3579997,42.74920676) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.7060506318);(85.06533991,0.3065841252);(115.0759046,0.2016073171);(171.1021193,0.4310072775);(343.2637054,0.2079183562);(373.27427,0.6638607636);(385.27427,0.1779667505);(387.2899201,0.5062023758);(399.3263056,0.221593303);(403.2848347,0.2684082427);(417.3004848,0.5209631836);(427.3212202,0.3924260497);(429.3368703,1.373331145);(429.3368703,1.126791434);(431.3525204,0.1887730453);(439.3212202,2.266026139);(441.3368703,0.6880958287);(441.3368703,23.95868963);(443.3161349,0.3671229125);(443.3161349,0.2521050509);(445.3317849,0.4110920786);(453.3368703,3.884817312);(453.3368703,3.456530902);(455.3161349,0.196578199);(457.3317849,0.9630064321);(457.3317849,1.920693382);(459.347435,4.169452327);(459.347435,13.92853066);(471.347435,22.74859019);(473.3266995,0.5628685887);(489.3579997,12.93231637) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,3.241814878);(31.01838972,1.816104678);(43.01838972,2.27933481);(59.01330434,1.414485423);(71.04968984,1.489345467);(85.06533991,1.619275598);(273.2218405,1.306553348);(343.2637054,1.788089025);(355.2637054,1.926414871);(357.2793554,4.760467786);(385.27427,1.380048705);(387.2899201,1.648525829);(397.3106556,1.095712738);(399.3263056,2.564770217);(417.3004848,1.095514254);(429.3368703,2.026754682);(429.3368703,3.305818958);(439.3212202,2.673524749);(441.3004848,5.171045465);(441.3368703,11.91376795);(443.3161349,5.41416643);(443.3161349,6.08756401);(455.3161349,1.841101745);(455.3161349,4.882537409);(457.3317849,2.539998649);(457.3317849,3.249450523);(459.347435,1.805530016);(459.347435,5.697089102);(471.347435,3.252692763);(473.3266995,9.196103371);(489.3579997,1.516396552) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tea | Teas and herbal teas | 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