Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:50:13 UTC |
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Updated at | 2022-09-04 00:50:14 UTC |
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NP-MRD ID | NP0185432 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4s,5s,6r)-2-[(2s,3r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (2R,3R,4S,5S,6R)-2-[(2S,3R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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. (2r,3r,4s,5s,6r)-2-[(2s,3r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Baccharis dracunculifolia. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on (2R,3R,4S,5S,6R)-2-[(2S,3R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860). |
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Structure | COC1=CC(=CC=C1O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC1=CC=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=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/t20-,21-,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1 |
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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 | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC1=CC=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=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/t20-,21-,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1 |
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InChI Key | ACAJCAKDKUCJJV-JQFVYRBKSA-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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General References | - Poon AWC, Hofstaetter L, Judd-Lam S: Social connectedness of carers: An Australian national survey of carers. Health Soc Care Community. 2022 Sep 4. doi: 10.1111/hsc.13987. [PubMed:36057864 ]
- Johnson-Laghi KA, Woo SM, Zafar Z, Fernandez S, Desale S, Robertazzi SE, Smith CI, Thomas AM, Lalos AT, Georgia SJ, Jenkins ML, Faust TW, Fishbein TM, Satoskar RS, Rangnekar AS, Hsu CC: Alcohol-associated liver disease predicts increased post-liver transplant opioid use. Clin Transplant. 2022 Sep 4:e14811. doi: 10.1111/ctr.14811. [PubMed:36057863 ]
- Michael GC, Grema BA, Ashimi AO, Olawumi AL, Umar ZA, Mahmoud Z, Aji SA: Predictors of Satisfaction with Wound Care Services in an Outpatient Setting in Kano, Nigeria. West Afr J Med. 2022 Aug 31;39(8):800-807. [PubMed:36057862 ]
- Jouglar E, Laprie A, Isfan F, Dumont B, Thebaud E, Escande A, Supiot S: Locoregional failure after postoperative flank irradiation for nephroblastoma: Results from the French cohort of the SIOP-2001 trial. Pediatr Blood Cancer. 2022 Sep 4:e29950. doi: 10.1002/pbc.29950. [PubMed:36057861 ]
- Ruiu L, Marche MG, Mura ME, Tarasco E: Involvement of a novel Pseudomonas protegens strain associated with entomopathogenic nematode infective juveniles in insect pathogenesis. Pest Manag Sci. 2022 Sep 4. doi: 10.1002/ps.7166. [PubMed:36057860 ]
- LOTUS database [Link]
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