Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:50:13 UTC |
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Updated at | 2022-09-09 22:50:13 UTC |
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NP-MRD ID | NP0291662 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4ar,5s,6s,8as)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-hexahydro-2h-naphthalene-2,6-diol |
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Description | (1S,4abeta)-1alpha-[2-(3-Furyl)ethyl]-2,5,5,8aalpha-tetramethyldecalin-2beta,6alpha-diol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (2r,4ar,5s,6s,8as)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-hexahydro-2h-naphthalene-2,6-diol is found in Dodonaea viscosa. Based on a literature review very few articles have been published on (1S,4abeta)-1alpha-[2-(3-Furyl)ethyl]-2,5,5,8aalpha-tetramethyldecalin-2beta,6alpha-diol. |
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Structure | C[C@]1(O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=COC=C1 InChI=1S/C20H32O3/c1-18(2)15-7-11-20(4,22)16(6-5-14-9-12-23-13-14)19(15,3)10-8-17(18)21/h9,12-13,15-17,21-22H,5-8,10-11H2,1-4H3/t15-,16+,17-,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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(1S,4Abeta)-1a-[2-(3-furyl)ethyl]-2,5,5,8aalpha-tetramethyldecalin-2b,6a-diol | Generator | (1S,4Abeta)-1α-[2-(3-furyl)ethyl]-2,5,5,8aalpha-tetramethyldecalin-2β,6α-diol | Generator |
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Chemical Formula | C20H32O3 |
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Average Mass | 320.4730 Da |
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Monoisotopic Mass | 320.23514 Da |
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IUPAC Name | (2R,4aR,5S,6S,8aS)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-decahydronaphthalene-2,6-diol |
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Traditional Name | (2R,4aR,5S,6S,8aS)-5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-hexahydro-2H-naphthalene-2,6-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@]1(O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H32O3/c1-18(2)15-7-11-20(4,22)16(6-5-14-9-12-23-13-14)19(15,3)10-8-17(18)21/h9,12-13,15-17,21-22H,5-8,10-11H2,1-4H3/t15-,16+,17-,19-,20+/m1/s1 |
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InChI Key | RQAGOQPWWLBECE-DSJDWBEOSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Heteroaromatic compound
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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