| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 08:41:30 UTC |
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| Updated at | 2022-09-05 08:41:30 UTC |
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| NP-MRD ID | NP0210741 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (15r)-3,4,5-trihydroxy-15-(4-hydroxyphenyl)-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1(10),2(7),3,5,11,13(17)-hexaen-8-one |
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| Description | Polygonumoside B belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (15r)-3,4,5-trihydroxy-15-(4-hydroxyphenyl)-12-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1(10),2(7),3,5,11,13(17)-hexaen-8-one is found in Fallopia multiflora. Based on a literature review very few articles have been published on Polygonumoside B. |
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| Structure | OC[C@H]1O[C@@H](OC2=C3C[C@@H](OC3=C3C(OC(=O)C4=CC(O)=C(O)C(O)=C34)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H24O13/c28-8-17-21(32)23(34)24(35)27(40-17)39-15-7-16-19(18-12(26(36)38-16)5-13(30)20(31)22(18)33)25-11(15)6-14(37-25)9-1-3-10(29)4-2-9/h1-5,7,14,17,21,23-24,27-35H,6,8H2/t14-,17-,21-,23+,24-,27-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H24O13 |
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| Average Mass | 556.4760 Da |
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| Monoisotopic Mass | 556.12169 Da |
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| IUPAC Name | (15R)-3,4,5-trihydroxy-15-(4-hydroxyphenyl)-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,10,12-hexaen-8-one |
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| Traditional Name | (15R)-3,4,5-trihydroxy-15-(4-hydroxyphenyl)-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,10,12-hexaen-8-one |
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| CAS Registry Number | Not Available |
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| SMILES | OC[C@H]1O[C@@H](OC2=C3C[C@@H](OC3=C3C(OC(=O)C4=CC(O)=C(O)C(O)=C34)=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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| InChI Identifier | InChI=1S/C27H24O13/c28-8-17-21(32)23(34)24(35)27(40-17)39-15-7-16-19(18-12(26(36)38-16)5-13(30)20(31)22(18)33)25-11(15)6-14(37-25)9-1-3-10(29)4-2-9/h1-5,7,14,17,21,23-24,27-35H,6,8H2/t14-,17-,21-,23+,24-,27-/m1/s1 |
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| InChI Key | BNHQQRPAHBTLKE-BSGODVDVSA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | 2-arylbenzofuran flavonoids |
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| Sub Class | Not Available |
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| Direct Parent | 2-arylbenzofuran flavonoids |
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| Alternative Parents | |
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| Substituents | - 2-arylbenzofuran flavonoid
- Phenolic glycoside
- Angular furanocoumarin
- Furanocoumarin
- Hexose monosaccharide
- Isocoumarin
- O-glycosyl compound
- Glycosyl compound
- Coumarin
- Benzopyran
- 2-benzopyran
- 1-benzopyran
- Coumaran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Primary alcohol
- 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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