Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:29:14 UTC |
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Updated at | 2021-07-15 16:47:50 UTC |
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NP-MRD ID | NP0003952 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Beauverolide P |
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Provided By | NPAtlas |
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Description | (3R,6S,9S,13S)-5,8,11-trihydroxy-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Beauverolide P is found in Beauveria. It was first documented in 2001 (PMID: 11747104). Based on a literature review very few articles have been published on (3R,6S,9S,13S)-5,8,11-trihydroxy-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one. |
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Structure | [H]N1C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C25H45N3O5/c1-8-9-10-11-12-17(6)20-14-21(29)28-22(16(4)5)24(31)26-18(7)23(30)27-19(13-15(2)3)25(32)33-20/h15-20,22H,8-14H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,18-,19+,20-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H45N3O5 |
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Average Mass | 467.6510 Da |
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Monoisotopic Mass | 467.33592 Da |
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IUPAC Name | (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
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Traditional Name | (3R,6S,9S,13S)-9-isopropyl-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 |
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InChI Identifier | InChI=1S/C25H45N3O5/c1-8-9-10-11-12-17(6)20-14-21(29)28-22(16(4)5)24(31)26-18(7)23(30)27-19(13-15(2)3)25(32)33-20/h15-20,22H,8-14H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,18-,19+,20-,22-/m0/s1 |
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InChI Key | URWKWOOBBPTCLZ-OTVISBKVSA-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, 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 |
| 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- Macrolide
- Alpha-amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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