Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 22:45:10 UTC |
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Updated at | 2022-06-29 22:45:10 UTC |
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NP-MRD ID | NP0141335 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3-dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-(R)-4H-1-Benzopyran-4-one |
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Description | 3,5,7-Trihydroxy-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. 3,5,7-Trihydroxy-3-[(4-methoxyphenyl)methyl]-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=C(CC2(O)COC3=CC(O)=CC(O)=C3C2=O)C=C1 InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C17H16O6 |
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Average Mass | 316.3090 Da |
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Monoisotopic Mass | 316.09469 Da |
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IUPAC Name | 3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CC2(O)COC3=CC(O)=CC(O)=C3C2=O)C=C1 |
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InChI Identifier | InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3 |
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InChI Key | BLSFQQNRFOVLGQ-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Homoisoflavonoids |
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Sub Class | Homoisoflavans |
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Direct Parent | Homoisoflavans |
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Alternative Parents | |
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Substituents | - Homoisoflavan
- Chromone
- Benzopyran
- 1-benzopyran
- Chromane
- Phenoxy compound
- Phenol ether
- Anisole
- Aryl ketone
- Methoxybenzene
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Acyloin
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- Aldehyde
- Organooxygen compound
- Organic oxide
- 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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