Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:41:25 UTC |
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Updated at | 2021-06-22 17:41:25 UTC |
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NP-MRD ID | NP0043930 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Neurolobatin A |
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Description | Neurolobatin A belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Neurolobatin A is found in Neurolaena lobata. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Neurolobatin A (PMID: 24476550) (PMID: 27466641) (PMID: 27253005) (PMID: 26389468). |
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Structure | CC(C)CC(=O)O[C@@H]1[C@@H]2O[C@H](CC(=O)C(C)=O)[C@](C)(C[C@H]3OC(=O)C(=C)[C@H]13)O2 InChI=1S/C20H26O8/c1-9(2)6-15(23)27-17-16-10(3)18(24)25-13(16)8-20(5)14(26-19(17)28-20)7-12(22)11(4)21/h9,13-14,16-17,19H,3,6-8H2,1-2,4-5H3/t13-,14-,16+,17+,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | (1S,3R,7S,8S,9R,11R)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate |
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Traditional Name | (1S,3R,7S,8S,9R,11R)-11-(2,3-dioxobutyl)-1-methyl-6-methylidene-5-oxo-4,10,12-trioxatricyclo[7.2.1.0^{3,7}]dodecan-8-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)O[C@@H]1[C@@H]2O[C@H](CC(=O)C(C)=O)[C@](C)(C[C@H]3OC(=O)C(=C)[C@H]13)O2 |
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InChI Identifier | InChI=1S/C20H26O8/c1-9(2)6-15(23)27-17-16-10(3)18(24)25-13(16)8-20(5)14(26-19(17)28-20)7-12(22)11(4)21/h9,13-14,16-17,19H,3,6-8H2,1-2,4-5H3/t13-,14-,16+,17+,19-,20+/m1/s1 |
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InChI Key | ICLCTPDGJKBXTD-VLFIBQBSSA-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, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Oxepane
- Alpha-diketone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Gamma butyrolactone
- Meta-dioxolane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Carboxylic acid ester
- Ketone
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aldehyde
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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