Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:41:04 UTC |
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Update Date | 2016-11-09 01:17:53 UTC |
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Accession Number | CHEM024414 |
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Identification |
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Common Name | Quebrachidine |
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Class | Small Molecule |
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Description | Alkaloid from Aspidosperma quebracho-blanco (quebracho). |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Vincarine | HMDB | 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester | HMDB | Methyl (13E)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylic acid | Generator | Quebrachidine | MeSH |
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Chemical Formula | C21H24N2O3 |
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Average Molecular Mass | 352.427 g/mol |
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Monoisotopic Mass | 352.179 g/mol |
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CAS Registry Number | 4835-69-2 |
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IUPAC Name | methyl (13E)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2(7),3,5-triene-17-carboxylate |
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Traditional Name | methyl (13E)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2(7),3,5-triene-17-carboxylate |
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SMILES | COC(=O)C12C3CC4(C(NC5=C4C=CC=C5)C4CC1\C(CN34)=C/C)C2O |
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InChI Identifier | InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3- |
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InChI Key | RLUORQGMBKDXPO-JYOAFUTRSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Corynanthean-type alkaloids |
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Sub Class | Not Available |
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Direct Parent | Corynanthean-type alkaloids |
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Alternative Parents | |
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Substituents | - Corynanthean skeleton
- Beta-carboline
- Pyridoindole
- Delta amino acid or derivatives
- Quinolizidine
- Indole or derivatives
- Dihydroindole
- Piperidinecarboxylic acid
- Quinuclidine
- Azepane
- Beta-hydroxy acid
- Aralkylamine
- Secondary aliphatic/aromatic amine
- Hydroxy acid
- Benzenoid
- Piperidine
- Cyclic alcohol
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Secondary amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Amine
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0076-3049000000-8ce797fcf2ba3085f93a | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-05g3-9004200000-c80d0efaafffc8a45e86 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udr-0009000000-861a7ed16f2918f700dc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ug0-0029000000-0985fd508474fa418573 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-2096000000-e2bc058d27a511d00e0f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-00bda9e8ec0b8b34a52a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0019000000-fb75b362b0dd374df4c7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ko-0093000000-62d75063c7fd5ac92e6e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-2ed11c4bd16bfb301f18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0029000000-328358670514067acb8c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ukc-0069000000-ecabc37c9869ed368d92 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0049000000-fb625cf92774c71f14ed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0090000000-a47e1d5b96b417632a5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0090000000-18ce302303c8a7bd0f87 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0030389 |
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FooDB ID | FDB002242 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00024281 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 4743418 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5909347 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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