Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 04:19:29 UTC |
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Updated at | 2022-09-11 04:19:29 UTC |
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NP-MRD ID | NP0309608 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxychromen-4-one |
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Description | 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-4H-chromen-4-one 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. 3-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxychromen-4-one is found in Campylotropis hirtella. Based on a literature review very few articles have been published on 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-4H-chromen-4-one. |
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Structure | CC(C)=CCC\C(C)=C\CC1=CC(=CC(O)=C1O)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(28)24(16)29)19-13-31-22-12-18(26)11-20(27)23(22)25(19)30/h5,7,9-13,26-29H,4,6,8H2,1-3H3/b15-7+ |
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Synonyms | Not Available |
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Chemical Formula | C25H26O6 |
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Average Mass | 422.4770 Da |
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Monoisotopic Mass | 422.17294 Da |
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IUPAC Name | 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-4H-chromen-4-one |
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Traditional Name | 3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(C)=C\CC1=CC(=CC(O)=C1O)C1=COC2=CC(O)=CC(O)=C2C1=O |
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InChI Identifier | InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(28)24(16)29)19-13-31-22-12-18(26)11-20(27)23(22)25(19)30/h5,7,9-13,26-29H,4,6,8H2,1-3H3/b15-7+ |
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InChI Key | TTXMLQXTLSWLTD-VIZOYTHASA-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 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 | - Hydroxyisoflavonoid
- Isoflavone
- Chromone
- Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- 1-benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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