Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 20:36:33 UTC |
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Updated at | 2022-09-10 20:36:33 UTC |
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NP-MRD ID | NP0305084 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3-hydroxy-5-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-hydroxy-5-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-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. (2s,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3-hydroxy-5-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Eleutherococcus senticosus. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-hydroxy-5-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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Structure | COC1=CC(=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 InChI=1S/C32H42O18/c1-43-17-5-11(3-15(35)29(17)49-31-25(41)23(39)21(37)19(7-33)47-31)27-13-9-46-28(14(13)10-45-27)12-4-16(36)30(18(6-12)44-2)50-32-26(42)24(40)22(38)20(8-34)48-32/h3-6,13-14,19-28,31-42H,7-10H2,1-2H3/t13-,14-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H42O18 |
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Average Mass | 714.6700 Da |
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Monoisotopic Mass | 714.23711 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-hydroxy-5-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-hydroxy-5-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-hydroxy-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C32H42O18/c1-43-17-5-11(3-15(35)29(17)49-31-25(41)23(39)21(37)19(7-33)47-31)27-13-9-46-28(14(13)10-45-27)12-4-16(36)30(18(6-12)44-2)50-32-26(42)24(40)22(38)20(8-34)48-32/h3-6,13-14,19-28,31-42H,7-10H2,1-2H3/t13-,14-,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,31-,32-/m0/s1 |
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InChI Key | ILQIFSWZVPQOKN-JBMFSIQSSA-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 of mono- or disaccharide
- Fatty acyl glycoside
- Phenolic glycoside
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Methoxyphenol
- Anisole
- Methoxybenzene
- Phenol ether
- Furofuran
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Acetal
- Polyol
- Oxacycle
- 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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