Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 15:38:08 UTC |
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Updated at | 2022-09-04 15:38:08 UTC |
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NP-MRD ID | NP0197381 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-[(3,3-dimethyloxiran-2-yl)methoxy]-5-hydroxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one |
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Description | 5-Hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Thus, 5-hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone is considered to be a flavonoid lipid molecule. 7-[(3,3-dimethyloxiran-2-yl)methoxy]-5-hydroxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one is found in Achyrocline flaccida. 5-Hydroxy-7-(3-methyl-2,3-epoxybutoxy)flavanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | CC1(C)OC1COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 InChI=1S/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O5 |
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Average Mass | 340.3750 Da |
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Monoisotopic Mass | 340.13107 Da |
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IUPAC Name | 7-[(3,3-dimethyloxiran-2-yl)methoxy]-5-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 7-[(3,3-dimethyloxiran-2-yl)methoxy]-5-hydroxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OC1COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3 |
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InChI Key | KAXKEHROISVDQR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
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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 | Flavanones |
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Alternative Parents | |
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Substituents | - Flavanone
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Oxirane
- Ether
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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