Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:18:21 UTC |
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Updated at | 2022-09-05 20:18:21 UTC |
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NP-MRD ID | NP0219344 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5,7-dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
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Description | 5,7-Dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. 5,7-dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one is found in Paulownia tomentosa. 5,7-Dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C(CC=C(C)CCC(O)C(C)=C)=C(O)C=C2O1 InChI=1S/C26H30O7/c1-14(2)18(27)9-6-15(3)5-8-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-7-10-19(28)23(11-16)32-4/h5,7,10-12,18,22,27-29,31H,1,6,8-9,13H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H30O7 |
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Average Mass | 454.5190 Da |
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Monoisotopic Mass | 454.19915 Da |
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IUPAC Name | 5,7-dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5,7-dihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C(CC=C(C)CCC(O)C(C)=C)=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C26H30O7/c1-14(2)18(27)9-6-15(3)5-8-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-7-10-19(28)23(11-16)32-4/h5,7,10-12,18,22,27-29,31H,1,6,8-9,13H2,2-4H3 |
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InChI Key | JDLZAZIAVULNSS-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 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-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 | Flavans |
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Direct Parent | 6-prenylated flavanones |
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Alternative Parents | |
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Substituents | - 6-prenylated flavanone
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Chromone
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Fatty alcohol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Secondary alcohol
- Ketone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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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