Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:35:49 UTC |
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Updated at | 2021-06-30 00:18:35 UTC |
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NP-MRD ID | NP0043100 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | chandonanone E |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL3109417 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. chandonanone E is found in Chandonanthu and Plicanthus hirtellus. It was first documented in 2014 (Li, R.-J., et al.). Based on a literature review very few articles have been published on CHEMBL3109417. |
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Structure | [H]\C1=C2\O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]2(O[C@@]2([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] InChI=1S/C22H32O5/c1-13(2)17-7-9-21(5,26-15(4)23)10-8-18-14(3)11-16(25-18)12-22(6)20(27-22)19(17)24/h8,14,16,20H,7,9-12H2,1-6H3/b18-8-/t14-,16+,20-,21+,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32O5 |
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Average Mass | 376.4930 Da |
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Monoisotopic Mass | 376.22497 Da |
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IUPAC Name | (1R,3S,5R,10R,12Z,14S)-3,10,14-trimethyl-6-oxo-7-(propan-2-ylidene)-4,16-dioxatricyclo[11.2.1.0^{3,5}]hexadec-12-en-10-yl acetate |
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Traditional Name | (1R,3S,5R,10R,12Z,14S)-3,10,14-trimethyl-6-oxo-7-(propan-2-ylidene)-4,16-dioxatricyclo[11.2.1.0^{3,5}]hexadec-12-en-10-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]\C1=C2\O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]2(O[C@@]2([H])C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H32O5/c1-13(2)17-7-9-21(5,26-15(4)23)10-8-18-14(3)11-16(25-18)12-22(6)20(27-22)19(17)24/h8,14,16,20H,7,9-12H2,1-6H3/b18-8-/t14-,16+,20-,21+,22-/m0/s1 |
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InChI Key | CBBOSFDWKOEJCI-HRZAPVFUSA-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, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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 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
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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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