Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:18:35 UTC |
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Updated at | 2022-09-10 00:18:36 UTC |
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NP-MRD ID | NP0292670 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,12,14-trihydroxy-5-isopropyl-6,9-dimethyl-15-azatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadeca-1,4,13(16),14-tetraen-3-one |
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Description | 4,12,14-Trihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-azatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadeca-1,4,13(16),14-tetraen-3-one belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 4,12,14-trihydroxy-5-isopropyl-6,9-dimethyl-15-azatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadeca-1,4,13(16),14-tetraen-3-one is found in Coprinellus radians. Based on a literature review very few articles have been published on 4,12,14-trihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-azatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadeca-1,4,13(16),14-tetraen-3-one. |
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Structure | CC(C)C1=C(O)C(=O)C2=C3N=C(O)C4=C3C(C)(CCC4O)CCC12C InChI=1S/C20H25NO4/c1-9(2)12-16(23)17(24)14-15-13-11(18(25)21-15)10(22)5-6-19(13,3)7-8-20(12,14)4/h9-10,22-23H,5-8H2,1-4H3,(H,21,25) |
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Synonyms | Not Available |
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Chemical Formula | C20H25NO4 |
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Average Mass | 343.4230 Da |
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Monoisotopic Mass | 343.17836 Da |
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IUPAC Name | 4,12,14-trihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-azatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1,4,13(16),14-tetraen-3-one |
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Traditional Name | 4,12,14-trihydroxy-5-isopropyl-6,9-dimethyl-15-azatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadeca-1,4,13(16),14-tetraen-3-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C(O)C(=O)C2=C3N=C(O)C4=C3C(C)(CCC4O)CCC12C |
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InChI Identifier | InChI=1S/C20H25NO4/c1-9(2)12-16(23)17(24)14-15-13-11(18(25)21-15)10(22)5-6-19(13,3)7-8-20(12,14)4/h9-10,22-23H,5-8H2,1-4H3,(H,21,25) |
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InChI Key | FWKOMHSJYZOWQO-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoindoles and derivatives |
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Sub Class | Isoindolines |
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Direct Parent | Isoindolones |
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Alternative Parents | |
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Substituents | - Isoindolone
- Pyrroline
- Vinylogous amide
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Enol
- Azacycle
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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