Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:14:12 UTC |
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Updated at | 2022-09-04 00:14:12 UTC |
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NP-MRD ID | NP0184966 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(2-{8-hydroxy-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methylfuran-2-one |
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Description | 5-(2-{8-Hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methyl-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-(2-{8-hydroxy-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methylfuran-2-one is found in Salvia aethiopis. 5-(2-{8-Hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methyl-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1(OC(=O)C=C1C)C=CC1(C)CCC2C(C)(CCC3C(C)(C)C(O)CCC23C)O1 InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H40O5 |
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Average Mass | 432.6010 Da |
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Monoisotopic Mass | 432.28757 Da |
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IUPAC Name | 5-(2-{8-hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methyl-2,5-dihydrofuran-2-one |
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Traditional Name | 5-(2-{8-hydroxy-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-3-yl}ethenyl)-5-methoxy-4-methylfuran-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1(OC(=O)C=C1C)C=CC1(C)CCC2C(C)(CCC3C(C)(C)C(O)CCC23C)O1 |
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InChI Identifier | InChI=1S/C26H40O5/c1-17-16-21(28)30-26(17,29-7)15-14-23(4)11-8-19-24(5)12-10-20(27)22(2,3)18(24)9-13-25(19,6)31-23/h14-16,18-20,27H,8-13H2,1-7H3 |
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InChI Key | KOQSFTNOGWIFJZ-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Naphthopyran
- Naphthalene
- Ketal
- 2-furanone
- Oxane
- Pyran
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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