Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:39:42 UTC |
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Updated at | 2022-06-29 19:39:42 UTC |
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NP-MRD ID | NP0139108 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Saucerneol |
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Description | 4-[5-(4-{[1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Saucerneol is found in Saururus cernuus and Saururus chinensis. 4-[5-(4-{[1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C31H38O8 |
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Average Mass | 538.6370 Da |
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Monoisotopic Mass | 538.25667 Da |
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IUPAC Name | 4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
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Traditional Name | 4-[5-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC=C(OC(C)C(O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
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InChI Identifier | InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3 |
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InChI Key | PMOZJIPBLSZHEA-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 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Tetrahydrofuran lignans |
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Direct Parent | 7,7'-epoxylignans |
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Alternative Parents | |
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Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Methoxyphenol
- Dimethoxybenzene
- O-dimethoxybenzene
- Phenylpropane
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Aromatic alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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