Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:12:07 UTC |
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Updated at | 2022-09-10 01:12:07 UTC |
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NP-MRD ID | NP0293273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3z,4s,5r)-3-[(4e,8z)-3,10-dihydroxy-4,8-dimethyldeca-4,8-dien-1-ylidene]-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-2-one |
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Description | Tuxpanolide belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Tuxpanolide. |
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Structure | CC(C)=C[C@H]1OC(=O)\C(=C/CC(O)C(\C)=C\CC\C(C)=C/CO)[C@@H]1O InChI=1S/C20H30O5/c1-13(2)12-18-19(23)16(20(24)25-18)8-9-17(22)15(4)7-5-6-14(3)10-11-21/h7-8,10,12,17-19,21-23H,5-6,9,11H2,1-4H3/b14-10-,15-7+,16-8-/t17?,18-,19+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O5 |
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Average Mass | 350.4550 Da |
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Monoisotopic Mass | 350.20932 Da |
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IUPAC Name | (3Z,4S,5R)-3-[(4E,8Z)-3,10-dihydroxy-4,8-dimethyldeca-4,8-dien-1-ylidene]-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-2-one |
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Traditional Name | (3Z,4S,5R)-3-[(4E,8Z)-3,10-dihydroxy-4,8-dimethyldeca-4,8-dien-1-ylidene]-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=C[C@H]1OC(=O)\C(=C/CC(O)C(\C)=C\CC\C(C)=C/CO)[C@@H]1O |
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InChI Identifier | InChI=1S/C20H30O5/c1-13(2)12-18-19(23)16(20(24)25-18)8-9-17(22)15(4)7-5-6-14(3)10-11-21/h7-8,10,12,17-19,21-23H,5-6,9,11H2,1-4H3/b14-10-,15-7+,16-8-/t17?,18-,19+/m1/s1 |
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InChI Key | XTDIHRJVDHZHKP-DOUBCVPDSA-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 | Not Available |
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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 | - Diterpenoid
- Diterpene lactone
- Fatty alcohol
- Fatty acyl
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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