Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:42:59 UTC |
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Updated at | 2021-06-30 00:18:50 UTC |
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NP-MRD ID | NP0043256 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | vitextrifolin C |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL2391692 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. vitextrifolin C is found in Vitex trifolia. It was first documented in 2013 (Zheng, C. -J., et al.). Based on a literature review very few articles have been published on CHEMBL2391692. |
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Structure | [H]C1=C(C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O InChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32O4 |
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Average Mass | 360.4940 Da |
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Monoisotopic Mass | 360.23006 Da |
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IUPAC Name | (1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl acetate |
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Traditional Name | (1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C(C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC1=O |
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InChI Identifier | InChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1 |
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InChI Key | OPWCWNCERZLVTP-KAGYGMCKSA-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, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Vitex trifolia | JEOL database | - Zheng, C. -J., et al, J. Nat. Prod. 76, 287 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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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