Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:38:08 UTC |
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Updated at | 2021-06-29 23:50:33 UTC |
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NP-MRD ID | NP0025537 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2'-O-methylabronisoflavone |
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Provided By | JEOL Database |
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Description | 2'-O-methylabronisoflavone is found in Mirabilis jalapa. It was first documented in 2001 (Yang, S.-W., et al.). Based on a literature review very few articles have been published on 5,7-dihydroxy-3-(2-methoxyphenyl)-6-methyl-4H-chromen-4-one. |
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Structure | [H]OC1=C([H])C2=C(C(=O)C(=C([H])O2)C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C(O[H])=C1C([H])([H])[H] InChI=1S/C17H14O5/c1-9-12(18)7-14-15(16(9)19)17(20)11(8-22-14)10-5-3-4-6-13(10)21-2/h3-8,18-19H,1-2H3 |
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Synonyms | Value | Source |
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2'-O-Methylabronisoflavone | ChEMBL |
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Chemical Formula | C17H14O5 |
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Average Mass | 298.2940 Da |
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Monoisotopic Mass | 298.08412 Da |
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IUPAC Name | 5,7-dihydroxy-3-(2-methoxyphenyl)-6-methyl-4H-chromen-4-one |
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Traditional Name | 5,7-dihydroxy-3-(2-methoxyphenyl)-6-methylchromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C(=O)C(=C([H])O2)C2=C(OC([H])([H])[H])C([H])=C([H])C([H])=C2[H])C(O[H])=C1C([H])([H])[H] |
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InChI Identifier | InChI=1S/C17H14O5/c1-9-12(18)7-14-15(16(9)19)17(20)11(8-22-14)10-5-3-4-6-13(10)21-2/h3-8,18-19H,1-2H3 |
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InChI Key | MNTFQBBYPKFUJE-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Mirabilis jalapa | JEOL database | - Yang, S.-W., et al, J. Nat. Prod. 64, 313 (2001)
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflav-2-enes |
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Direct Parent | Isoflavones |
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Alternative Parents | |
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Substituents | - Isoflavone
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Benzopyran
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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