Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:17:59 UTC |
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Updated at | 2022-09-04 17:17:59 UTC |
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NP-MRD ID | NP0198788 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,6r,8r)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0²,⁶]decan-3-ol |
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Description | (2R,6R,8R)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0²,⁶]Decan-3-ol belongs to the class of organic compounds known as spatane and 4,10-secospatane diterpenoids. These are diterpenoids with a structure based on the spatane or 4,10-secospatane skeleton. The spatane skeleton is formally derived from a prenylgermacrane by 1,5- and 6,10-cyclisation. (2r,6r,8r)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0²,⁶]decan-3-ol is found in Stoechospermum marginatum. Based on a literature review very few articles have been published on (2R,6R,8R)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0²,⁶]Decan-3-ol. |
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Structure | C[C@@H]1CCC2C1[C@@H]1C(CC(O)[C@]21C)C(=C)CCC(O)C(C)=C InChI=1S/C20H32O2/c1-11(2)16(21)9-7-12(3)14-10-17(22)20(5)15-8-6-13(4)18(15)19(14)20/h13-19,21-22H,1,3,6-10H2,2,4-5H3/t13-,14?,15?,16?,17?,18?,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O2 |
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Average Mass | 304.4740 Da |
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Monoisotopic Mass | 304.24023 Da |
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IUPAC Name | (2R,6R,8R)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0^{2,6}]decan-3-ol |
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Traditional Name | (2R,6R,8R)-5-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,8-dimethyltricyclo[5.3.0.0^{2,6}]decan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CCC2C1[C@@H]1C(CC(O)[C@]21C)C(=C)CCC(O)C(C)=C |
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InChI Identifier | InChI=1S/C20H32O2/c1-11(2)16(21)9-7-12(3)14-10-17(22)20(5)15-8-6-13(4)18(15)19(14)20/h13-19,21-22H,1,3,6-10H2,2,4-5H3/t13-,14?,15?,16?,17?,18?,19+,20+/m1/s1 |
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InChI Key | XISXUUCUYHRCSN-LUYJZZCESA-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 spatane and 4,10-secospatane diterpenoids. These are diterpenoids with a structure based on the spatane or 4,10-secospatane skeleton. The spatane skeleton is formally derived from a prenylgermacrane by 1,5- and 6,10-cyclisation. |
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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 | Diterpenoids |
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Direct Parent | Spatane and 4,10-secospatane diterpenoids |
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Alternative Parents | |
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Substituents | - Spatane diterpenoid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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