Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 21:34:11 UTC |
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Updated at | 2022-09-05 21:34:11 UTC |
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NP-MRD ID | NP0220299 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5s,7s,10as,13s,13as,14s,16ar)-5,16-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one |
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Description | 16Alpha-methylaspochalasin J belongs to the class of organic compounds known as aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group. (5s,7s,10as,13s,13as,14s,16ar)-5,16-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-5h,6h,7h,8h,10ah,13h,13ah,14h-oxacyclododeca[2,3-d]isoindol-2-one is found in Westerdykella dispersa. It was first documented in 2022 (PMID: 36075521). Based on a literature review a significant number of articles have been published on 16alpha-methylaspochalasin J (PMID: 36075137) (PMID: 36075073) (PMID: 36075009) (PMID: 36075008). |
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Structure | CC(C)C[C@@H]1N=C(O)[C@@]23OC(=O)C=C[C@@H](O)C[C@@H](C)CC(C)=C[C@H]2C=C(C)[C@@H](C)[C@@H]13 InChI=1S/C25H37NO4/c1-14(2)9-21-23-18(6)17(5)13-19-11-15(3)10-16(4)12-20(27)7-8-22(28)30-25(19,23)24(29)26-21/h7-8,11,13-14,16,18-21,23,27H,9-10,12H2,1-6H3,(H,26,29)/t16-,18+,19-,20+,21-,23-,25+/m0/s1 |
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Synonyms | Value | Source |
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16a-Methylaspochalasin J | Generator | 16Α-methylaspochalasin J | Generator |
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Chemical Formula | C25H37NO4 |
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Average Mass | 415.5740 Da |
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Monoisotopic Mass | 415.27226 Da |
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IUPAC Name | (5S,7S,13S,13aS,14S,16aR,16bS)-5,16-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one |
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Traditional Name | (5S,7S,13S,13aS,14S,16aR,16bS)-5,16-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-5H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@@H]1N=C(O)[C@@]23OC(=O)C=C[C@@H](O)C[C@@H](C)CC(C)=C[C@H]2C=C(C)[C@@H](C)[C@@H]13 |
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InChI Identifier | InChI=1S/C25H37NO4/c1-14(2)9-21-23-18(6)17(5)13-19-11-15(3)10-16(4)12-20(27)7-8-22(28)30-25(19,23)24(29)26-21/h7-8,11,13-14,16,18-21,23,27H,9-10,12H2,1-6H3,(H,26,29)/t16-,18+,19-,20+,21-,23-,25+/m0/s1 |
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InChI Key | ORYHRHGVSOQILB-BAFAARCQSA-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 aspochalasins. These are cytochalasans with a structure in which the hydrogenated isoindole bears a 2-methylpropyl group. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Cytochalasans |
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Sub Class | Aspochalasins |
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Direct Parent | Aspochalasins |
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Alternative Parents | |
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Substituents | - Lactone aspochalasin skeleton
- Isoindolone
- Isoindole or derivatives
- Isoindole
- Isoindoline
- 2-pyrrolidone
- Pyrrolidone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrolidine
- Secondary carboxylic acid amide
- Secondary alcohol
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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