Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 04:59:08 UTC |
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Updated at | 2022-04-28 04:59:08 UTC |
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NP-MRD ID | NP0059806 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)- 5,7-Dihydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
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Description | 5,7-Dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. (+)- 5,7-Dihydroxy-8-(2-hydroxy-3-methyl-3-butenyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one is found in Genista ephedroides. Based on a literature review very few articles have been published on 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2-(4-hydroxyphenyl)-4H-chromen-4-one. |
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Structure | CC(=C)[C@H](O)CC1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C20H18O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8-9,14,21-24H,1,7H2,2H3/t14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H18O6 |
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Average Mass | 354.3580 Da |
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Monoisotopic Mass | 354.11034 Da |
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IUPAC Name | 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2-(4-hydroxyphenyl)-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2-(4-hydroxyphenyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)[C@H](O)CC1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C20H18O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8-9,14,21-24H,1,7H2,2H3/t14-/m1/s1 |
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InChI Key | IMRKJXQBGHPNGG-CQSZACIVSA-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 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position. |
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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 | Flavones |
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Direct Parent | 8-prenylated flavones |
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Alternative Parents | |
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Substituents | - 8-prenylated flavone
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- 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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