Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 01:03:26 UTC |
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Updated at | 2021-06-30 00:19:35 UTC |
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NP-MRD ID | NP0043729 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | rugosaflavonoid B |
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Provided By | JEOL Database |
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Description | Rugosaflavonoid B belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. rugosaflavonoid B is found in Rosa rugosa. It was first documented in 2021 (PMID: 34130356). Based on a literature review a significant number of articles have been published on Rugosaflavonoid B (PMID: 34130335) (PMID: 34130218) (PMID: 34130164) (PMID: 34130154). |
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Structure | [H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(C(=O)C([H])([H])[H])=C2O1 InChI=1S/C19H16O7/c1-9(20)17-18-11(7-16(24-2)19(17)25-3)13(22)8-15(26-18)10-4-5-12(21)14(23)6-10/h4-8,21,23H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H16O7 |
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Average Mass | 356.3300 Da |
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Monoisotopic Mass | 356.08960 Da |
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IUPAC Name | 8-acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one |
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Traditional Name | 8-acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(C(=O)C([H])([H])[H])=C2O1 |
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InChI Identifier | InChI=1S/C19H16O7/c1-9(20)17-18-11(7-16(24-2)19(17)25-3)13(22)8-15(26-18)10-4-5-12(21)14(23)6-10/h4-8,21,23H,1-3H3 |
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InChI Key | NZKPEOCLCJZICW-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Rosa rugosa | JEOL database | - Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 6-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- Flavone
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Acetophenone
- Catechol
- Phenol ether
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Phenol
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Heteroaromatic compound
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | - Oude Voshaar RC, Dimitriadis M, vandenBrink RHS, Aprahamian I, Borges MK, Marijnissen RM, Hoogendijk EO, Rhebergen D, Jeuring HW: A 6-year prospective clinical cohort study on the bidirectional association between frailty and depressive disorder. Int J Geriatr Psychiatry. 2021 Jun 15. doi: 10.1002/gps.5588. [PubMed:34130356 ]
- Li N, Yamamoto G, Fuji H, Kisseleva T: Interleukin-17 in Liver Disease Pathogenesis. Semin Liver Dis. 2021 Jun 15. doi: 10.1055/s-0041-1730926. [PubMed:34130335 ]
- Narita K, Suganuma K, Murata T, Kondo R, Satoh H, Watanabe K, Sasaki K, Inoue N, Yoshimura Y: Synthesis and evaluation of trypanocidal activity of derivatives of naturally occurring 2,5-diphenyloxazoles. Bioorg Med Chem. 2021 Jul 15;42:116253. doi: 10.1016/j.bmc.2021.116253. Epub 2021 Jun 12. [PubMed:34130218 ]
- Aparicio JD, Espindola D, Montesinos VN, Litter MI, Donati E, Benimeli CS, Polti MA: Evaluation of the sequential coupling of a bacterial treatment with a physicochemical process for the remediation of wastewater containing Cr and organic pollutants. J Hazard Mater. 2021 Jun 6;418:126307. doi: 10.1016/j.jhazmat.2021.126307. [PubMed:34130164 ]
- Pandolfi EC, Hunt TJ, Goldsmith S, Hurlbut K, Silber SJ, Clark AT: Generation of three human induced pluripotent stem cell sublines (UCLAi005-A, UCLAi005-B and UCLAi005-C) for reproductive science research. Stem Cell Res. 2021 Jul;54:102409. doi: 10.1016/j.scr.2021.102409. Epub 2021 Jun 8. [PubMed:34130154 ]
- Hu, Q. -F., et al. (2013). Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013). J. Nat. Prod..
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