Record Information |
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Version | 2.0 |
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Created at | 2024-05-04 02:24:11 UTC |
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Updated at | 2024-11-01 01:38:49 UTC |
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NP-MRD ID | NP0333042 |
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Natural Product DOI | https://doi.org/10.57994/2336 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Microthecaline B |
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Description | Microthecaline B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Microthecaline B was first documented in 2024 (PMID: 38416027). Based on a literature review very few articles have been published on Microthecaline B. |
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Structure | C[C@@H]1C[C@@H](O)C2=C(CCC=C(C)C)C=NC3=C(C)C=C(O)C1=C23 InChI=1S/C20H25NO2/c1-11(2)6-5-7-14-10-21-20-13(4)9-15(22)17-12(3)8-16(23)18(14)19(17)20/h6,9-10,12,16,22-23H,5,7-8H2,1-4H3/t12-,16-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H25NO2 |
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Average Mass | 311.4250 Da |
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Monoisotopic Mass | 311.18853 Da |
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IUPAC Name | (6R,8R)-8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,9(13),10-pentaene-6,10-diol |
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Traditional Name | (6R,8R)-8,12-dimethyl-4-(4-methylpent-3-en-1-yl)-2-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,9(13),10-pentaene-6,10-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@H](O)C2=C(CCC=C(C)C)C=NC3=C(C)C=C(O)C1=C23 |
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InChI Identifier | InChI=1S/C20H25NO2/c1-11(2)6-5-7-14-10-21-20-13(4)9-15(22)17-12(3)8-16(23)18(14)19(17)20/h6,9-10,12,16,22-23H,5,7-8H2,1-4H3/t12-,16-/m1/s1 |
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InChI Key | PZIZECGJFPHPHO-MLGOLLRUSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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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, 800.23494142, CD3OD, simulated) | chen.zhang7@griffithuni.edu.au | Griffith Institute for Drug Discovery | Chen Zhang | 2024-05-04 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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microtheca | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- 4-quinolinemethanol
- Hydroxyquinoline
- Quinoline
- Polyhalopyridine
- 1-hydroxy-2-unsubstituted benzenoid
- Methylpyridine
- Hydroxypyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Aldimine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Alcohol
- 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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