Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:54:23 UTC |
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Updated at | 2021-06-30 00:19:14 UTC |
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NP-MRD ID | NP0043519 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | wilsonol C |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL2407694 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. wilsonol C is found in Cinnamomum wilsonii. It was first documented in 2013 (Shu, P., et al.). Based on a literature review very few articles have been published on CHEMBL2407694. |
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Structure | [H]O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H] InChI=1S/C13H22O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,9-11,15-17H,7H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H22O4 |
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Average Mass | 242.3150 Da |
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Monoisotopic Mass | 242.15181 Da |
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IUPAC Name | (3E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
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Traditional Name | (3E)-4-[(1R,4S,5S,6R)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H] |
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InChI Identifier | InChI=1S/C13H22O4/c1-8(14)5-6-13(17)9(2)11(16)10(15)7-12(13,3)4/h5-6,9-11,15-17H,7H2,1-4H3/b6-5+/t9-,10+,11+,13-/m1/s1 |
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InChI Key | OJRIULXCUMIXBT-VZTUNGRISA-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, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-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 | Species Name | Source | Reference |
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Cinnamomum wilsonii | JEOL database | - Shu, P., et al, J. Nat. Prod. 76, 1303 (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
- Ionone derivative
- Cyclohexanol
- Cyclitol or derivatives
- Acryloyl-group
- Cyclic alcohol
- Enone
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Polyol
- Organooxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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