Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:35:27 UTC |
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Updated at | 2022-09-09 23:35:27 UTC |
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NP-MRD ID | NP0292177 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
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Description | 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol is found in Brassica fruticulosa. 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=CCO)C=C1OC InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H28O9 |
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Average Mass | 436.4570 Da |
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Monoisotopic Mass | 436.17333 Da |
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IUPAC Name | 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
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Traditional Name | 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=CCO)C=C1OC |
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InChI Identifier | InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3 |
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InChI Key | KGKBPBGUUPLXPV-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 lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Lignans, neolignans and related compounds |
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Alternative Parents | |
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Substituents | - Neolignan skeleton
- Cinnamyl alcohol
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Ether
- Organooxygen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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