Demissine
precursor
Showing entry for Demissine
Identification
- PhytoHub ID
- PHUB000849
- Name
- Demissine
- Systematic Name
- Not Available
- Synonyms
- beta-Demissidine glycoside
- CAS Number
- Not Available
- Average Mass
- 1018.201
- Monoisotopic Mass
- 1017.550844077
- Chemical Formula
- C50H83NO20
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracosan-7-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- KWRYHKRVKRBBBU-RDQTZTQHSA-N
- InChI Identifier
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1
- SMILES
C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Structure
Structure for Demissine
Calculated Properties
- Solubility (ALOGPS)
- 1.63e+00 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- 0.24
- Hydrogen Acceptors
- 21
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 11
- Polar Surface Area
- 319.84000000000003
- Refractivity
- 243.69810000000004
- Polarizability
- 109.67257018923817
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 12.422294078442892
- pKa (strongest acidic)
- 11.69163135952237
- Number of Rings
- 10
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Steroid alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Acetals", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Diterpene glycosides", "Diterpenoids", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "O-glycosyl compounds", "Oligosaccharides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Piperidines", "Polyols", "Primary alcohols", "Secondary alcohols", "Solanidines and derivatives", "Trialkylamines"]
- External Descriptor Annotations
- ["Steroidal alkaloids", "steroid saponin"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Diterpene glycoside", "Diterpenoid", "Glycosyl compound", "Hydrocarbon derivative", "Indolizidine", "N-alkylpyrrolidine", "O-glycosyl compound", "Oligosaccharide", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Piperidine", "Polyol", "Primary alcohol", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Steroidal alkaloid", "Steroidal saponin", "Terpene glycoside", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (73.0289544,0.5795219222);(103.0395191,0.6101329664);(133.0500838,1.326479296);(163.0606485,2.296051309);(181.0712131,1.308895013);(368.3317253,0.5984691307);(370.3473754,0.6663659547);(382.3473754,9.99079167);(384.3630255,0.4022891887);(400.3579401,16.30286938);(457.1557306,0.7375181928);(475.1662953,0.3551027292);(529.17686,0.512996529);(544.4001988,6.836500626);(559.1874247,0.4653617895);(562.4107635,9.918331592);(619.208554,0.4286615864);(690.4581076,0.4791255687);(706.4530222,2.488403482);(722.4479369,3.004163435);(724.4635869,0.3899259374);(820.4847163,0.3809076145);(838.495281,9.288968498);(840.510931,0.6555549857);(856.5058457,4.007222546);(868.5058457,7.551168626);(870.5214957,0.4059818054);(886.5164104,4.171457567);(1000.548104,3.301517724);(1000.548104,7.026562321);(1018.558669,3.512701017) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.4276447378);(115.0395191,0.481879057);(133.0500838,1.888815647);(145.0500838,0.9744078596);(163.0606485,2.484745757);(181.0712131,1.056142593);(295.1029072,0.7154776445);(325.1134719,0.7094222222);(326.2847752,0.6671234503);(328.3004252,0.5407762644);(340.3004252,0.4453034464);(342.3160753,0.6390358519);(354.3160753,0.5763368294);(382.3473754,11.64459488);(398.34229,0.6171376359);(400.3579401,25.74180905);(457.1557306,0.7437296908);(487.1662953,0.5450868776);(544.4001988,5.96890774);(562.4107635,10.9705987);(706.4530222,1.638565415);(708.4686723,0.5770300348);(722.4479369,7.280978887);(724.4635869,3.365853031);(838.495281,6.479658639);(840.510931,0.4349325616);(856.5058457,1.977250012);(868.5058457,6.528139975);(886.5164104,1.819338851);(1000.548104,1.036362766);(1000.548104,1.022913895) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.009419705);(73.0289544,1.478398752);(75.04460446,0.9549026546);(103.0395191,1.271232299);(133.0500838,1.143877354);(145.0500838,1.075398379);(163.0606485,4.517752992);(168.1752247,1.038240525);(295.1029072,1.916046573);(325.1134719,1.911087657);(326.2847752,1.443937495);(340.3004252,1.195201695);(342.3160753,1.267175638);(354.3160753,1.017639165);(368.3317253,4.083734459);(370.3473754,4.839938053);(382.3473754,6.539101089);(398.34229,1.494075227);(400.3579401,20.81271374);(457.1557306,1.368618235);(487.1662953,1.343611081);(544.4001988,3.397913018);(562.4107635,7.907262077);(706.4530222,3.042050059);(722.4479369,10.86795322);(724.4635869,1.552675109);(838.495281,3.395935903);(868.5058457,3.502273149);(942.5062396,1.478946255);(1000.548104,1.164194646);(1000.548104,1.968693794) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.057358451);(59.01330434,1.160348884);(73.0289544,1.747446996);(87.00821896,1.725258154);(101.023869,1.274872179);(103.0395191,1.91237567);(131.0344337,1.987706221);(133.0500838,1.498130297);(149.0449984,3.001388006);(161.0449984,2.203219556);(179.0555631,6.051188079);(380.3317253,5.519664075);(398.34229,13.31353705);(455.1400805,1.432674586);(473.1506452,1.241232575);(542.3845488,2.012831512);(545.1717746,1.268610659);(559.1874247,1.229278612);(560.3951134,6.85981298);(589.1979893,1.264781605);(762.4428515,1.053087379);(792.4534162,1.75217174);(836.4796309,6.890176273);(854.4901956,3.859982551);(866.4901956,2.633004368);(884.5007603,3.294631289);(942.5062396,1.845790034);(986.5324543,1.581646119);(998.5324543,2.293884315);(998.5324543,7.994234054);(1016.543019,8.039675724) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (59.01330434,1.151709844);(73.0289544,1.638799221);(103.0395191,0.9716040583);(131.0344337,3.887779792);(133.0500838,2.309483243);(149.0449984,3.80270341);(161.0449984,5.264810763);(177.039913,1.046036606);(179.0555631,9.464554032);(293.0872571,1.015372471);(380.3317253,3.907258747);(383.1189512,0.9236382043);(398.34229,21.62888848);(455.1400805,1.453527221);(542.3845488,2.619932417);(560.3951134,8.137099125);(586.4107635,0.9009497986);(704.4373722,2.209225656);(706.4530222,1.082772887);(762.4428515,0.9387704114);(764.4585016,2.499267401);(836.4796309,3.411091983);(854.4901956,1.790162681);(866.4901956,3.012112316);(884.5007603,2.421090972);(924.4956749,0.9374465624);(928.526975,0.9915465796);(984.5168043,1.131615218);(986.5324543,2.479024743);(998.5324543,1.368556669);(998.5324543,5.603168491) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.263852692);(43.01838972,7.141011968);(59.01330434,2.883532905);(73.0289544,2.868820844);(89.02386902,1.555377119);(94.06567426,0.820023271);(96.08132432,1.397849859);(101.023869,1.329428091);(103.0395191,2.040692184);(131.0344337,2.385757303);(133.0500838,1.485397262);(147.0293483,1.994639702);(149.0449984,6.88560565);(161.0449984,4.10996608);(179.0555631,10.87585052);(309.0821717,1.058283523);(330.2796898,1.231240257);(339.0927364,0.9989691089);(382.3109899,3.304136187);(382.3109899,2.386741462);(396.32664,1.15285065);(398.34229,21.66159762);(438.3372046,1.150121981);(440.3528547,1.506722396);(560.3951134,7.118163283);(720.4322868,2.380559557);(722.4479369,1.598546787);(764.4585016,1.008753791);(924.4956749,1.414278498);(926.511325,1.002033491);(984.5168043,0.9891959558) |
Food Sources
No food source information available
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