Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 02:12:13 UTC |
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Updated at | 2022-09-06 02:12:13 UTC |
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NP-MRD ID | NP0223962 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | 2-[3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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. 2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Baccharis dracunculifolia. 2-[3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C(O)C(COC1OC(CO)C(O)C(O)C1O)OC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C(O)C(OC)=C1 InChI=1S/C36H44O15/c1-44-25-10-17(4-7-22(25)38)30(40)29(16-49-36-33(43)32(42)31(41)28(13-37)51-36)50-24-9-6-19(12-27(24)46-3)35-21-15-47-34(20(21)14-48-35)18-5-8-23(39)26(11-18)45-2/h4-12,20-21,28-43H,13-16H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C36H44O15 |
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Average Mass | 716.7330 Da |
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Monoisotopic Mass | 716.26802 Da |
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IUPAC Name | 2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(O)C(COC1OC(CO)C(O)C(O)C1O)OC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C36H44O15/c1-44-25-10-17(4-7-22(25)38)30(40)29(16-49-36-33(43)32(42)31(41)28(13-37)51-36)50-24-9-6-19(12-27(24)46-3)35-21-15-47-34(20(21)14-48-35)18-5-8-23(39)26(11-18)45-2/h4-12,20-21,28-43H,13-16H2,1-3H3 |
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InChI Key | ACAJCAKDKUCJJV-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
- Furanoid lignan
- Furofuran lignan skeleton
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Methoxyphenol
- Anisole
- Methoxybenzene
- Furofuran
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Polyol
- Oxacycle
- Aromatic alcohol
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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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