| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:21:46 UTC |
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| Updated at | 2022-04-28 10:21:46 UTC |
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| NP-MRD ID | NP0066196 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Teuscorodin |
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| Description | (3R,5'S,6aS,7R,8R,10aS,10bR)-5'-(furan-3-yl)-3-hydroxy-8-methyl-decahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',10-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Teuscorodin is found in Teucrium scorodonia . Based on a literature review very few articles have been published on (3R,5'S,6aS,7R,8R,10aS,10bR)-5'-(furan-3-yl)-3-hydroxy-8-methyl-decahydrospiro[naphtho[4,4a-c]furan-7,3'-oxolane]-2',10-dione. |
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| Structure | C[C@@H]1CC(=O)[C@]23CO[C@@H](O)[C@@H]2CCC[C@@H]3[C@@]11C[C@H](OC1=O)C1=COC=C1 InChI=1S/C20H24O6/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/h5-6,9,11,13-15,17,22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,17-,19-,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H24O6 |
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| Average Mass | 360.4060 Da |
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| Monoisotopic Mass | 360.15729 Da |
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| IUPAC Name | (3R,5'S,6aS,7R,8R,10aS,10bR)-5'-(furan-3-yl)-3-hydroxy-8-methyl-decahydrospiro[naphtho[1,8a-c]furan-7,3'-oxolane]-2',10-dione |
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| Traditional Name | (3R,5'S,6aS,7R,8R,10aS,10bR)-5'-(furan-3-yl)-3-hydroxy-8-methyl-octahydro-1H-spiro[naphtho[1,8a-c]furan-7,3'-oxolane]-2',10-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CC(=O)[C@]23CO[C@@H](O)[C@@H]2CCC[C@@H]3[C@@]11C[C@H](OC1=O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C20H24O6/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/h5-6,9,11,13-15,17,22H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,17-,19-,20-/m1/s1 |
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| InChI Key | FYLCZEUNDKNEIK-DQXGLKHCSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Gamma butyrolactone
- Heteroaromatic compound
- Furan
- Tetrahydrofuran
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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