Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:45:12 UTC |
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Updated at | 2022-09-09 21:45:12 UTC |
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NP-MRD ID | NP0290875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,5s,6r,8s,10e,12r,14r,15s,16r,17s)-17-benzyl-2,6,19-trihydroxy-6,8,14,15-tetramethyl-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-diene-7,13-dione |
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Description | Deacetyl-5,6-dihydro-7-oxo-19,20-epoxycytochalasin C belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (1r,2s,3s,5s,6r,8s,10e,12r,14r,15s,16r,17s)-17-benzyl-2,6,19-trihydroxy-6,8,14,15-tetramethyl-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-diene-7,13-dione is found in Xylaria curta. It was first documented in 2022 (PMID: 33325741). Based on a literature review very few articles have been published on Deacetyl-5,6-dihydro-7-oxo-19,20-epoxycytochalasin C. |
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Structure | C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2O)C(=O)[C@@H]1C InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14-16,18-20,22,24-25,32,34H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15+,16+,18-,19-,20-,22-,24+,25-,27-,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H35NO6 |
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Average Mass | 481.5890 Da |
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Monoisotopic Mass | 481.24644 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2O)C(=O)[C@@H]1C |
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InChI Identifier | InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14-16,18-20,22,24-25,32,34H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15+,16+,18-,19-,20-,22-,24+,25-,27-,28-/m0/s1 |
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InChI Key | OWYWTMZOLYVRDL-PQNBHECFSA-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
- Benzenoid
- 2-pyrrolidone
- Pyrrolidone
- Monocyclic benzene moiety
- Acyloin
- Tertiary alcohol
- Pyrrolidine
- Cyclic ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Lactam
- Ketone
- Carboxamide group
- Oxacycle
- Azacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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