Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 01:04:03 UTC |
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Updated at | 2021-06-30 00:19:36 UTC |
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NP-MRD ID | NP0043743 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-9,10-epoxymuqubilin A |
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Provided By | JEOL Database |
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Description | CHEMBL2419353 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (-)-9,10-epoxymuqubilin A is found in Diacarnus erythraeanus. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2419353 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). |
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Structure | [H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])OO[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H] InChI=1S/C24H40O5/c1-16-8-7-12-22(3,4)18(16)9-15-24(6)20(27-24)11-14-23(5)13-10-19(28-29-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19+,20+,23+,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H40O5 |
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Average Mass | 408.5790 Da |
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Monoisotopic Mass | 408.28757 Da |
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IUPAC Name | (2R)-2-[(3S,6R)-6-methyl-6-{2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]oxiran-2-yl]ethyl}-1,2-dioxan-3-yl]propanoic acid |
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Traditional Name | (2R)-2-[(3S,6R)-6-methyl-6-{2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]oxiran-2-yl]ethyl}-1,2-dioxan-3-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])OO[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H] |
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InChI Identifier | InChI=1S/C24H40O5/c1-16-8-7-12-22(3,4)18(16)9-15-24(6)20(27-24)11-14-23(5)13-10-19(28-29-23)17(2)21(25)26/h17,19-20H,7-15H2,1-6H3,(H,25,26)/t17-,19+,20+,23+,24+/m1/s1 |
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InChI Key | QVVWUQNRKZFZHV-XMPUZHHRSA-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 | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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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Diacarnus erythraeanus | JEOL database | - Lefranc, F., et al, J. Nat. Prod. 76, 1541 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Megastigmane sesquiterpenoid
- Cyclofarsesane sesquiterpenoid
- Ortho-dioxane
- Dialkyl peroxide
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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