Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 03:05:43 UTC |
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Updated at | 2021-07-15 16:53:35 UTC |
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NP-MRD ID | NP0006009 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Erinacerin A |
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Provided By | NPAtlas |
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Description | Erinacerin A belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Erinacerin A is found in Hericium, Hericium erinaceum (Bull:FR.) and Hericium erinaceus. Based on a literature review very few articles have been published on Erinacerin A. |
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Structure | [H]C(C(=O)C([H])([H])[C@]1(OC2=C(C(OC([H])([H])[H])=C([H])C3=C2C([H])([H])N(C3=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C1([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H] InChI=1S/C27H31NO4/c1-18(2)14-20(29)16-27(3)12-10-21-24(31-4)15-22-23(25(21)32-27)17-28(26(22)30)13-11-19-8-6-5-7-9-19/h5-9,14-15H,10-13,16-17H2,1-4H3/t27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H31NO4 |
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Average Mass | 433.5480 Da |
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Monoisotopic Mass | 433.22531 Da |
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IUPAC Name | (2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-8-(2-phenylethyl)-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-7-one |
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Traditional Name | (2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-8-(2-phenylethyl)-3H,4H,9H-pyrano[2,3-e]isoindol-7-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2CCC(C)(CC(=O)C=C(C)C)OC2=C2CN(CCC3=CC=CC=C3)C(=O)C2=C1 |
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InChI Identifier | InChI=1S/C27H31NO4/c1-18(2)14-20(29)16-27(3)12-10-21-24(31-4)15-22-23(25(21)32-27)17-28(26(22)30)13-11-19-8-6-5-7-9-19/h5-9,14-15H,10-13,16-17H2,1-4H3 |
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InChI Key | VSETXQQLPHMGQF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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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 | - Chromane
- Benzopyran
- 1-benzopyran
- Isoindolone
- Isoindole
- Anisole
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Tertiary carboxylic acid amide
- Enone
- Carboxamide group
- Lactam
- Ketone
- Ether
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organic oxygen compound
- Organic oxide
- 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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