Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:10:12 UTC |
---|
Update date | 2019-11-26 03:06:55 UTC |
---|
Primary ID | FDB012503 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Demissine |
---|
Description | Demissine belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Demissine is a very strong basic compound (based on its pKa). Demissine is a potentially toxic compound. |
---|
CAS Number | 6077-69-6 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Demissine | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C50H83NO20 |
---|
IUPAC name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
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 |
---|
InChI Key | KWRYHKRVKRBBBU-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O |
---|
Average Molecular Weight | 1018.1887 |
---|
Monoisotopic Molecular Weight | 1017.550844101 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal saponins |
---|
Alternative Parents | |
---|
Substituents | - Steroidal saponin
- Diterpene glycoside
- Solanidane skeleton
- Oligosaccharide
- Diterpenoid
- Steroidal alkaloid
- Azasteroid
- Terpene glycoside
- Glycosyl compound
- O-glycosyl compound
- Indolizidine
- Alkaloid or derivatives
- Oxane
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Polyol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Acetal
- Primary alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 58.98%; H 8.22%; N 1.38%; O 31.43% | DFC |
---|
Melting Point | Mp 305-308° dec. | DFC |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | [a]D -20 (Py) | DFC |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udr-4103560290-a41b102ac4934001ee7c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0205950450-5d79371aff9483986aaf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w90-2309840520-3b096d44975cf2d09410 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-7809160176-735e36df2349f066ba18 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0908030234-11e5f8b28b7bb4737a64 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-5809020100-f89c90dd23fa4e9b6454 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-9000200010-2807a8533d35264e1cad | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lu-4209210010-d763540ea6500dc60f5b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-6112900124-1799ab74bb07baf3fdb1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000010002-94182753c7171733363e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05mo-8101000039-303fd529e02dba230046 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9004110324-970374a201a3ef23d716 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 3684397 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C10803 |
---|
Pubchem Compound ID | 4486606 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB34205 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HHN79-K:HHN76-H |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | DEMISSINE |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00002248 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
---|
anti cholinesterase | 37733 | An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8). | DUKE | anti feedant | | | DUKE | hemolytic | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
|
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|