| Record Information |
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| Version | 2.0 |
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| Created at | 2024-03-26 03:45:08 UTC |
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| Updated at | 2024-11-01 01:36:55 UTC |
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| NP-MRD ID | NP0332737 |
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| Natural Product DOI | https://doi.org/10.57994/1998 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | epicolidine A |
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| Description | Epicolidine A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on epicolidine A. |
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| Structure | [H][C@@]1([C@@H](C)CC)N(C)C(=O)C2=C1O[C@@](C)([C@H](C)O)[C@@]1([H])C=C[C@@]3([H])C[C@@H](C)C[C@@H](C)[C@@]3([H])[C@@H]1C2=O InChI=1S/C26H39NO4/c1-8-14(3)22-24-21(25(30)27(22)7)23(29)20-18(26(6,31-24)16(5)28)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20+,22-,26-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H39NO4 |
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| Average Mass | 429.6010 Da |
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| Monoisotopic Mass | 429.28791 Da |
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| IUPAC Name | (1S,2R,3R,5S,7R,10S,11R,14S)-14-[(2S)-butan-2-yl]-11-[(1S)-1-hydroxyethyl]-3,5,11,15-tetramethyl-12-oxa-15-azatetracyclo[8.8.0.0^{2,7}.0^{13,17}]octadeca-8,13(17)-diene-16,18-dione |
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| Traditional Name | (1S,2R,3R,5S,7R,10S,11R,14S)-14-[(2S)-butan-2-yl]-11-[(1S)-1-hydroxyethyl]-3,5,11,15-tetramethyl-12-oxa-15-azatetracyclo[8.8.0.0^{2,7}.0^{13,17}]octadeca-8,13(17)-diene-16,18-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1([C@@H](C)CC)N(C)C(=O)C2=C1O[C@@](C)([C@H](C)O)[C@@]1([H])C=C[C@@]3([H])C[C@@H](C)C[C@@H](C)[C@@]3([H])[C@@H]1C2=O |
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| InChI Identifier | InChI=1S/C26H39NO4/c1-8-14(3)22-24-21(25(30)27(22)7)23(29)20-18(26(6,31-24)16(5)28)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3/t13-,14-,15+,16-,17-,18-,19+,20+,22-,26-/m0/s1 |
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| InChI Key | KCEPUCWDBXSACU-IIYNFOFMSA-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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| HSQC NMR | [1H, 13C] NMR Spectrum (2D, 950 MHz, C2D6OS, experimental) | changshanshan91@163.com | Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences | Shanshan, Chang | 2024-03-26 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 950 MHz, C2D6OS, experimental) | changshanshan91@163.com | Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences | Shanshan, Chang | 2024-03-26 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 950 MHz, C2D6OS, experimental) | changshanshan91@163.com | Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences | Shanshan, Chang | 2024-03-26 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| alkaloid polycyclic tetramic acid | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three 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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- Alpha-branched alpha,beta-unsaturated-ketone
- N-acyl-amine
- Alpha,beta-unsaturated ketone
- Tertiary carboxylic acid amide
- Pyrroline
- Enone
- Acryloyl-group
- Secondary alcohol
- Lactam
- Ketone
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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