Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:26:01 UTC |
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Updated at | 2022-09-10 01:26:02 UTC |
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NP-MRD ID | NP0293434 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8h-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-8h-isochromen-6-one |
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Description | 5-[(7,8-Dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-7,8-dihydro-6H-isochromen-6-one belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. 5-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8h-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-8h-isochromen-6-one is found in Mycoleptodiscus indicus. Based on a literature review very few articles have been published on 5-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-7,8-dihydro-6H-isochromen-6-one. |
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Structure | CC1=CC2=C(CC3=C4C=C(C)OC=C4C(O)C(C)(O)C3=O)C(=O)C(C)(O)C(O)C2=CO1 InChI=1S/C23H24O8/c1-10-5-12-14(18(24)22(3,28)20(26)16(12)8-30-10)7-15-13-6-11(2)31-9-17(13)21(27)23(4,29)19(15)25/h5-6,8-9,20-21,26-29H,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H24O8 |
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Average Mass | 428.4370 Da |
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Monoisotopic Mass | 428.14712 Da |
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IUPAC Name | 5-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-7,8-dihydro-6H-isochromen-6-one |
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Traditional Name | 5-[(7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromen-5-yl)methyl]-7,8-dihydroxy-3,7-dimethyl-8H-isochromen-6-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2=C(CC3=C4C=C(C)OC=C4C(O)C(C)(O)C3=O)C(=O)C(C)(O)C(O)C2=CO1 |
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InChI Identifier | InChI=1S/C23H24O8/c1-10-5-12-14(18(24)22(3,28)20(26)16(12)8-30-10)7-15-13-6-11(2)31-9-17(13)21(27)23(4,29)19(15)25/h5-6,8-9,20-21,26-29H,7H2,1-4H3 |
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InChI Key | NUEAJZBUQLVGMV-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azaphilones |
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Sub Class | Not Available |
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Direct Parent | Azaphilones |
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Alternative Parents | |
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Substituents | - Azaphilone
- Cyclohexenone
- Acyloin
- Pyran
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Oxacycle
- Alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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