Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 23:36:27 UTC |
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Updated at | 2022-09-07 23:36:27 UTC |
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NP-MRD ID | NP0258243 |
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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)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-tetrahydro-2h-spiro[naphthalene-1,3'-oxolane]-2',4-dione |
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Description | 5'-(Furan-3-yl)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',4-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 5'-(furan-3-yl)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-tetrahydro-2h-spiro[naphthalene-1,3'-oxolane]-2',4-dione is found in Teucrium sandrasicum. 5'-(Furan-3-yl)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(=O)C2(CO)C(O)(CO)CCCC2(O)C11CC(OC1=O)C1=COC=C1 InChI=1S/C20H26O8/c1-12-7-15(23)19(11-22)17(25,10-21)4-2-5-20(19,26)18(12)8-14(28-16(18)24)13-3-6-27-9-13/h3,6,9,12,14,21-22,25-26H,2,4-5,7-8,10-11H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | 5'-(furan-3-yl)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',4-dione |
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Traditional Name | 5'-(furan-3-yl)-5,8a-dihydroxy-4a,5-bis(hydroxymethyl)-2-methyl-tetrahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(=O)C2(CO)C(O)(CO)CCCC2(O)C11CC(OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H26O8/c1-12-7-15(23)19(11-22)17(25,10-21)4-2-5-20(19,26)18(12)8-14(28-16(18)24)13-3-6-27-9-13/h3,6,9,12,14,21-22,25-26H,2,4-5,7-8,10-11H2,1H3 |
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InChI Key | RXDUFGKJOZHMHQ-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
- Gamma butyrolactone
- Cyclic alcohol
- Heteroaromatic compound
- Furan
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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