Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 00:59:06 UTC |
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Updated at | 2022-04-28 00:59:07 UTC |
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NP-MRD ID | NP0054721 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Purpuritenin A |
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Description | Purpuritenin a belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. Thus, purpuritenin a is considered to be a flavonoid. Purpuritenin A is found in Tephrosia purpurea . It was first documented in 2022 (PMID: 35473549). Based on a literature review a significant number of articles have been published on Purpuritenin a (PMID: 35471830) (PMID: 35470696) (PMID: 35454538) (PMID: 35440989). |
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Structure | COC1=C2C=COC2=CC=C1C(=O)\C=C\C1=CC=C(C)C=C1 InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+ |
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Synonyms | Not Available |
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Chemical Formula | C19H16O3 |
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Average Mass | 292.3340 Da |
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Monoisotopic Mass | 292.10994 Da |
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IUPAC Name | (2E)-1-(4-methoxy-1-benzofuran-5-yl)-3-(4-methylphenyl)prop-2-en-1-one |
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Traditional Name | purpuritenin A |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2C=COC2=CC=C1C(=O)\C=C\C1=CC=C(C)C=C1 |
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InChI Identifier | InChI=1S/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+ |
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InChI Key | JAZVSCKRKREELH-VQHVLOKHSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | Furanochalcones |
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Alternative Parents | |
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Substituents | - Furanochalcone
- Cinnamic acid or derivatives
- Benzofuran
- Anisole
- Phenol ether
- Styrene
- Aryl ketone
- Alkyl aryl ether
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Alpha,beta-unsaturated ketone
- Enone
- Furan
- Acryloyl-group
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | - Krueger H, Robinson S, Hancock T, Birtwhistle R, Buxton JA, Henry B, Scarr J, Spinelli JJ: Priorities among effective clinical preventive services in British Columbia, Canada. BMC Health Serv Res. 2022 Apr 26;22(1):564. doi: 10.1186/s12913-022-07871-0. [PubMed:35473549 ]
- Liang C, Cai M, Xu Y, Fu W, Wu J, Liu Y, Liao X, Ning J, Li J, Huang M, Yuan C: Identification of Antithrombotic Natural Products Targeting the Major Substrate Binding Pocket of Protein Disulfide Isomerase. J Nat Prod. 2022 Apr 26. doi: 10.1021/acs.jnatprod.2c00080. [PubMed:35471830 ]
- Essayagh B, Benfari G, Antoine C, Maalouf J, Pislaru S, Thapa P, Michelena HI, Enriquez-Sarano M: Incremental Prognosis by Left Atrial Functional Assessment: The Left Atrial Coupling Index in Patients With Floppy Mitral Valves. J Am Heart Assoc. 2022 Apr 26:e024814. doi: 10.1161/JAHA.121.024814. [PubMed:35470696 ]
- Hasan S, San S, Baral K, Li N, Rulis P, Ching WY: First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals. Materials (Basel). 2022 Apr 13;15(8). pii: ma15082843. doi: 10.3390/ma15082843. [PubMed:35454538 ]
- Postupalenko V, Marx L, Viertl D, Gsponer N, Gasilova N, Denoel T, Schaefer N, Prior JO, Hagens G, Levy F, Garrouste P, Segura JM, Nyanguile O: Template directed synthesis of antibody Fc conjugates with concomitant ligand release. Chem Sci. 2022 Feb 18;13(14):3965-3976. doi: 10.1039/d1sc06182h. eCollection 2022 Apr 6. [PubMed:35440989 ]
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