Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:28:44 UTC |
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Updated at | 2022-09-11 23:28:44 UTC |
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NP-MRD ID | NP0321327 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylic acid |
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Description | 2-(4-Hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylic acid is found in Medicago sativa. It was first documented in 2012 (PMID: 22236472). Based on a literature review a small amount of articles have been published on 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylic acid (PMID: 28242381) (PMID: 27492128) (PMID: 25455489). |
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Structure | COC1=CC=C2C(OC(=C2C(O)=O)C2=CC=C(O)C=C2OC)=C1 InChI=1S/C17H14O6/c1-21-10-4-6-11-14(8-10)23-16(15(11)17(19)20)12-5-3-9(18)7-13(12)22-2/h3-8,18H,1-2H3,(H,19,20) |
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Synonyms | Value | Source |
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2-(4-Hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylate | Generator |
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Chemical Formula | C17H14O6 |
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Average Mass | 314.2930 Da |
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Monoisotopic Mass | 314.07904 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=C2C(OC(=C2C(O)=O)C2=CC=C(O)C=C2OC)=C1 |
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InChI Identifier | InChI=1S/C17H14O6/c1-21-10-4-6-11-14(8-10)23-16(15(11)17(19)20)12-5-3-9(18)7-13(12)22-2/h3-8,18H,1-2H3,(H,19,20) |
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InChI Key | KXZNTXIOBLLQLT-UHFFFAOYSA-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
- Phenylbenzofuran
- 2-phenylbenzofuran
- Methoxyphenol
- Benzofuran
- Furoic acid or derivatives
- Furan-3-carboxylic acid
- Furan-3-carboxylic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Furoic acid
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- 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 | - Jung Y, Cao Y, Paudel S, Yoon G, Cheon SH, Bae GU, Jin LT, Kim YK, Kim SN: Antidiabetic effect of SN158 through PPARalpha/gamma dual activation in ob/ob mice. Chem Biol Interact. 2017 Apr 25;268:24-30. doi: 10.1016/j.cbi.2017.02.014. Epub 2017 Feb 24. [PubMed:28242381 ]
- Zhang J, Yamada S, Ogihara E, Kurita M, Banno N, Qu W, Feng F, Akihisa T: Biological Activities of Triterpenoids and Phenolic Compounds from Myrica cerifera Bark. Chem Biodivers. 2016 Nov;13(11):1601-1609. doi: 10.1002/cbdv.201600247. Epub 2016 Oct 19. [PubMed:27492128 ]
- Lang L, Zhu S, Zhang H, Yang P, Fan H, Li S, Liao Z, Lan X, Cui H, Chen M: A natural phenylpropionate derivative from Mirabilis himalaica inhibits cell proliferation and induces apoptosis in HepG2 cells. Bioorg Med Chem Lett. 2014 Dec 1;24(23):5484-8. doi: 10.1016/j.bmcl.2014.10.011. Epub 2014 Oct 13. [PubMed:25455489 ]
- Soda M, Hu D, Endo S, Takemura M, Li J, Wada R, Ifuku S, Zhao HT, El-Kabbani O, Ohta S, Yamamura K, Toyooka N, Hara A, Matsunaga T: Design, synthesis and evaluation of caffeic acid phenethyl ester-based inhibitors targeting a selectivity pocket in the active site of human aldo-keto reductase 1B10. Eur J Med Chem. 2012 Feb;48:321-9. doi: 10.1016/j.ejmech.2011.12.034. Epub 2011 Dec 29. [PubMed:22236472 ]
- LOTUS database [Link]
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