Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:19:16 UTC |
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Updated at | 2022-09-12 16:19:16 UTC |
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NP-MRD ID | NP0330709 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(1e,3e,7e)-4,8-dimethyl-11-[(3z,5r)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]undeca-1,3,7-trien-1-yl]-5h-furan-2-one |
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Description | 4-[(1E,3E,7E)-4,8-dimethyl-11-[(3Z,5R)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]undeca-1,3,7-trien-1-yl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4-[(1e,3e,7e)-4,8-dimethyl-11-[(3z,5r)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]undeca-1,3,7-trien-1-yl]-5h-furan-2-one is found in Luffariella geometrica. Based on a literature review very few articles have been published on 4-[(1E,3E,7E)-4,8-dimethyl-11-[(3Z,5R)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]undeca-1,3,7-trien-1-yl]-2,5-dihydrofuran-2-one. |
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Structure | CC(C)=C[C@H]1C\C(=C\CC\C(C)=C\CC\C(C)=C\C=C\C2=CC(=O)OC2)C(=O)O1 InChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H32O4 |
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Average Mass | 396.5270 Da |
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Monoisotopic Mass | 396.23006 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=C[C@H]1C\C(=C\CC\C(C)=C\CC\C(C)=C\C=C\C2=CC(=O)OC2)C(=O)O1 |
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InChI Identifier | InChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1 |
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InChI Key | COKIPKAOLSMHOF-PZYODIIOSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 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
- 2-furanone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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