Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:49:06 UTC |
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Updated at | 2022-09-05 20:49:06 UTC |
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NP-MRD ID | NP0219722 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[4-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Description | {6-[4-({4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. {6-[4-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Saussurea involucrata. {6-[4-({4-[(3,4-Dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(OC)=C2)C=C1OC InChI=1S/C29H36O12/c1-15(30)38-14-24-25(31)26(32)27(33)29(41-24)40-21-8-6-17(12-23(21)37-4)10-19-18(13-39-28(19)34)9-16-5-7-20(35-2)22(11-16)36-3/h5-8,11-12,18-19,24-27,29,31-33H,9-10,13-14H2,1-4H3 |
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Synonyms | Value | Source |
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{6-[4-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C29H36O12 |
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Average Mass | 576.5950 Da |
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Monoisotopic Mass | 576.22068 Da |
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IUPAC Name | {6-[4-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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Traditional Name | {6-[4-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(OC)=C2)C=C1OC |
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InChI Identifier | InChI=1S/C29H36O12/c1-15(30)38-14-24-25(31)26(32)27(33)29(41-24)40-21-8-6-17(12-23(21)37-4)10-19-18(13-39-28(19)34)9-16-5-7-20(35-2)22(11-16)36-3/h5-8,11-12,18-19,24-27,29,31-33H,9-10,13-14H2,1-4H3 |
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InChI Key | DUXDJPWVNHZEDV-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Dibenzylbutyrolactone
- Lignan lactone
- Tetrahydrofuran lignan
- 9,9p-epoxylignan
- Furanoid lignan
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- O-dimethoxybenzene
- Dimethoxybenzene
- Methoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Fatty acyl
- Dicarboxylic acid or derivatives
- Benzenoid
- Gamma butyrolactone
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Polyol
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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