Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 13:33:34 UTC |
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Updated at | 2022-09-11 13:33:34 UTC |
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NP-MRD ID | NP0315098 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(3,7-dimethylocta-2,6-dien-1-yl)-6-methoxy-3h-isoindole-1,4-diol |
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Description | N-de(phenylethyl)isohericerin belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 5-(3,7-dimethylocta-2,6-dien-1-yl)-6-methoxy-3h-isoindole-1,4-diol is found in Hericium erinaceus. It was first documented in 2015 (PMID: 25306354). Based on a literature review very few articles have been published on N-de(phenylethyl)isohericerin (PMID: 33246107). |
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Structure | COC1=CC2=C(CN=C2O)C(O)=C1CC=C(C)CCC=C(C)C InChI=1S/C19H25NO3/c1-12(2)6-5-7-13(3)8-9-14-17(23-4)10-15-16(18(14)21)11-20-19(15)22/h6,8,10,21H,5,7,9,11H2,1-4H3,(H,20,22) |
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Synonyms | Not Available |
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Chemical Formula | C19H25NO3 |
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Average Mass | 315.4130 Da |
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Monoisotopic Mass | 315.18344 Da |
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IUPAC Name | 6-(3,7-dimethylocta-2,6-dien-1-yl)-5-methoxy-1H-isoindole-3,7-diol |
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Traditional Name | 5-(3,7-dimethylocta-2,6-dien-1-yl)-6-methoxy-3H-isoindole-1,4-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(CN=C2O)C(O)=C1CC=C(C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C19H25NO3/c1-12(2)6-5-7-13(3)8-9-14-17(23-4)10-15-16(18(14)21)11-20-19(15)22/h6,8,10,21H,5,7,9,11H2,1-4H3,(H,20,22) |
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InChI Key | AXUYTAQZPXNVBF-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 | - Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Isoindolone
- Monoterpenoid
- Isoindole
- Anisole
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Azacycle
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen 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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