Record Information |
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Version | 2.0 |
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Created at | 2023-07-13 15:45:17 UTC |
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Updated at | 2024-09-03 04:16:37 UTC |
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NP-MRD ID | NP0331718 |
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Natural Product DOI | https://doi.org/10.57994/0734 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Mitraciliatine |
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Description | UNII-IE9LY4S85X 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. Mitraciliatine was first documented in 2020 (PMID: 32597657). Based on a literature review very few articles have been published on UNII-IE9LY4S85X. |
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Structure | [H][C@]12C[C@@H]([C@@H](CC)CN1CCC1=C2NC2=CC=CC(OC)=C12)C(=C/OC)\C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H30N2O4 |
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Average Mass | 398.5030 Da |
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Monoisotopic Mass | 398.22056 Da |
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IUPAC Name | methyl (2E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
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Traditional Name | methyl (2E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@H]([C@@H](CC)CN1CCC1=C2NC2=CC=CC(OC)=C12)C(=C/OC)\C(=O)OC |
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InChI Identifier | InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19+/m0/s1 |
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InChI Key | LELBFTMXCIIKKX-CGJCNEAHSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | n_oberli@uncg.edu | Not Available | Not Available | 2023-07-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | n_oberli@uncg.edu | Not Available | Not Available | 2023-07-13 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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speciosa | | |
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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
- Quinolizine
- 3-alkylindole
- Indole
- Indole or derivatives
- Anisole
- Phenol ether
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Pyrrole
- Enoate ester
- Methyl ester
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Azacycle
- Ether
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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