Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 12:30:44 UTC |
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Updated at | 2022-09-10 12:30:45 UTC |
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NP-MRD ID | NP0300226 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6r,7r)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6-dihydro-1h-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
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Description | (6R,7R)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate 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. (6r,7r)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6-dihydro-1h-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate is found in Penicillium commune. Based on a literature review very few articles have been published on (6R,7R)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate. |
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Structure | COC1=C(O)C(O)=CC(C)=C1C(=O)O[C@@H]1CC2=C(COC(C=CC)=C2)C(=O)[C@]1(C)O InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h5-8,16,23-24,27H,9-10H2,1-4H3/t16-,22-/m1/s1 |
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Synonyms | Value | Source |
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(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoic acid | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | (6R,7R)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
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Traditional Name | (6R,7R)-7-hydroxy-7-methyl-8-oxo-3-(prop-1-en-1-yl)-5,6-dihydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C(O)=CC(C)=C1C(=O)O[C@@H]1CC2=C(COC(C=CC)=C2)C(=O)[C@]1(C)O |
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InChI Identifier | InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h5-8,16,23-24,27H,9-10H2,1-4H3/t16-,22-/m1/s1 |
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InChI Key | VWYGBXGOGQHZHM-OPAMFIHVSA-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
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- O-methoxybenzoic acid or derivatives
- Dihydroxybenzoic acid
- Methoxyphenol
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- P-cresol
- M-cresol
- Catechol
- Benzoyl
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Toluene
- Phenol
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Acyloin
- Tertiary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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