Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:07:31 UTC |
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Updated at | 2022-09-10 00:07:31 UTC |
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NP-MRD ID | NP0292546 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-5,7-dihydroxy-2-[(3r)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-2,3-dihydro-1-benzopyran-4-one |
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Description | (2S)-5,7-dihydroxy-2-[(3R)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. (2s)-5,7-dihydroxy-2-[(3r)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-2,3-dihydro-1-benzopyran-4-one is found in Erythrina abyssinica. Based on a literature review very few articles have been published on (2S)-5,7-dihydroxy-2-[(3R)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one. |
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Structure | COC1=CC(=CC2=C1OC(C)(C)[C@H](O)C2)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22O7 |
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Average Mass | 386.4000 Da |
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Monoisotopic Mass | 386.13655 Da |
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IUPAC Name | (2S)-5,7-dihydroxy-2-[(3R)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | (2S)-5,7-dihydroxy-2-[(3R)-3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC2=C1OC(C)(C)[C@H](O)C2)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18+/m0/s1 |
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InChI Key | HTNJCCKJJVLCTO-MAUKXSAKSA-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 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-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 | 3'-prenylated flavanones |
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Alternative Parents | |
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Substituents | - 3'-prenylated flavanone
- Pyranoflavonoid
- 3p-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- 2,2-dimethyl-1-benzopyran
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous acid
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen 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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