Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:38:23 UTC |
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Updated at | 2022-09-07 21:38:23 UTC |
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NP-MRD ID | NP0256720 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5'-(furan-3-yl)-10-hydroxy-8-methyl-5,6,6a,8,9,10-hexahydro-1h-spiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione |
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Description | 5'-(Furan-3-yl)-10-hydroxy-8-methyl-1,3,5,6,6a,8,9,10-octahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5'-(furan-3-yl)-10-hydroxy-8-methyl-5,6,6a,8,9,10-hexahydro-1h-spiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione is found in Teucrium montbretii, Teucrium pyrenaicum and Teucrium scordium. 5'-(Furan-3-yl)-10-hydroxy-8-methyl-1,3,5,6,6a,8,9,10-octahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(O)C23COC(=O)C2=CCCC3C11CC(OC1=O)C1=COC=C1 InChI=1S/C20H22O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-16,21H,2,4,7-8,10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | 5'-(furan-3-yl)-10-hydroxy-8-methyl-1,3,5,6,6a,8,9,10-octahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione |
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Traditional Name | 5'-(furan-3-yl)-10-hydroxy-8-methyl-5,6,6a,8,9,10-hexahydro-1H-spiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',3-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)C23COC(=O)C2=CCCC3C11CC(OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H22O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-16,21H,2,4,7-8,10H2,1H3 |
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InChI Key | ZYJCMELXLDUBCU-UHFFFAOYSA-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
- Clerodane diterpenoid
- Naphthofuran
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Heteroaromatic compound
- Tetrahydrofuran
- Cyclic alcohol
- Furan
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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