| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:20:53 UTC |
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| Updated at | 2022-04-28 10:20:53 UTC |
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| NP-MRD ID | NP0066189 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Teumassilin |
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| Description | (1R,4aR,5S,6R,8S,8aR)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-ol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Teumassilin is found in Teucrium massiliense. Based on a literature review very few articles have been published on (1R,4aR,5S,6R,8S,8aR)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-ol. |
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| Structure | C[C@@H]1C[C@H](O)[C@]2(CO)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=COC=C1 InChI=1S/C20H30O5/c1-13-8-17(23)20(11-21)16(4-3-6-19(20)12-25-19)18(13,2)9-15(22)14-5-7-24-10-14/h5,7,10,13,15-17,21-23H,3-4,6,8-9,11-12H2,1-2H3/t13-,15+,16-,17+,18+,19+,20+/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 | (1R,4aR,5S,6R,8S,8aR)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-ol |
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| Traditional Name | (1R,4aR,5S,6R,8S,8aR)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8a-(hydroxymethyl)-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-ol |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@H](O)[C@]2(CO)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C20H30O5/c1-13-8-17(23)20(11-21)16(4-3-6-19(20)12-25-19)18(13,2)9-15(22)14-5-7-24-10-14/h5,7,10,13,15-17,21-23H,3-4,6,8-9,11-12H2,1-2H3/t13-,15+,16-,17+,18+,19+,20+/m1/s1 |
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| InChI Key | OWVSNNLZAAWRHF-XRSVKNQHSA-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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Heteroaromatic compounds |
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| Sub Class | Not Available |
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| Direct Parent | Heteroaromatic compounds |
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| Alternative Parents | |
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| Substituents | - Heteroaromatic compound
- Furan
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- 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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