| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-02 12:00:52 UTC |
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| Updated at | 2025-02-11 15:44:33 UTC |
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| NP-MRD ID | NP0332094 |
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| Natural Product DOI | https://doi.org/10.57994/1222 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | maydistacin E |
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| Description | Maydistacin E belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on maydistacin E. |
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| Structure | [H][C@]12C[C@H]3O[C@]3(C)[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O InChI=1S/C27H40O6/c1-16-8-7-9-17(2)12-13-26(5)20(14-22-27(6,33-22)21(29)11-10-16)23(24(30)25(26)31)18(3)15-32-19(4)28/h8,12,18,20-22,29-30H,7,9-11,13-15H2,1-6H3/b16-8+,17-12+/t18-,20-,21+,22-,26+,27-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H40O6 |
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| Average Mass | 460.6110 Da |
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| Monoisotopic Mass | 460.28249 Da |
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| IUPAC Name | (2S)-2-[(1R,3R,5R,6S,9E,13E,16S)-6,18-dihydroxy-5,9,13,16-tetramethyl-17-oxo-4-oxatricyclo[14.3.0.0^{3,5}]nonadeca-9,13,18-trien-19-yl]propyl acetate |
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| Traditional Name | (2S)-2-[(1R,3R,5R,6S,9E,13E,16S)-6,18-dihydroxy-5,9,13,16-tetramethyl-17-oxo-4-oxatricyclo[14.3.0.0^{3,5}]nonadeca-9,13,18-trien-19-yl]propyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12C[C@H]3O[C@]3(C)[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(=O)C(O)=C2[C@H](C)COC(C)=O |
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| InChI Identifier | InChI=1S/C27H40O6/c1-16-8-7-9-17(2)12-13-26(5)20(14-22-27(6,33-22)21(29)11-10-16)23(24(30)25(26)31)18(3)15-32-19(4)28/h8,12,18,20-22,29-30H,7,9-11,13-15H2,1-6H3/b16-8+,17-12+/t18-,20-,21+,22-,26+,27-/m1/s1 |
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| InChI Key | BKCXIWLUVFCLKG-DXNIQAHZSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2023-11-02 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | Chemical Shift Submissions |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 400, CDCl3, simulated) | 791009327@qq.com | School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology | Zhengyi Shi | 2024-05-04 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Bipolaris maydis | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesterterpenoids |
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| Direct Parent | Sesterterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesterterpenoid
- Fatty alcohol ester
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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