Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 16:08:49 UTC |
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Updated at | 2022-09-02 16:08:49 UTC |
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NP-MRD ID | NP0158535 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one |
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Description | Hericerin belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3h-isoindol-1-one is found in Hericium erinaceus. It was first documented in 2012 (PMID: 22670711). Based on a literature review a small amount of articles have been published on Hericerin (PMID: 25306354) (PMID: 33246107) (PMID: 32269298). |
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Structure | COC1=CC2=C(C(=O)N(CCC3=CC=CC=C3)C2)C(O)=C1C\C=C(/C)CCC=C(C)C InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-23-24(31-4)17-22-18-28(27(30)25(22)26(23)29)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13+ |
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Synonyms | Not Available |
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Chemical Formula | C27H33NO3 |
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Average Mass | 419.5650 Da |
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Monoisotopic Mass | 419.24604 Da |
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IUPAC Name | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one |
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Traditional Name | 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C(=O)N(CCC3=CC=CC=C3)C2)C(O)=C1C\C=C(/C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-23-24(31-4)17-22-18-28(27(30)25(22)26(23)29)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13+ |
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InChI Key | ULSKNVPXNYBAQZ-DEDYPNTBSA-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 | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Isoindolone
- Monoterpenoid
- Isoindole
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Ether
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen 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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