Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 21:55:36 UTC |
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Updated at | 2022-04-28 21:55:36 UTC |
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NP-MRD ID | NP0076734 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Junceellonoid A |
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Description | Junceellonoid A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (+)-Junceellonoid A is found in Junceella fragilis. Based on a literature review very few articles have been published on Junceellonoid A. |
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Structure | C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)[C@H](CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O)OC(C)=O InChI=1S/C28H37ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)23(29)25-28(35,14(3)26(34)40-25)24(22(12)27)39-18(7)33/h14,19-25,35H,1-2,9-11H2,3-8H3/t14-,19+,20-,21-,22+,23-,24-,25-,27+,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H37ClO11 |
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Average Mass | 585.0400 Da |
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Monoisotopic Mass | 584.20244 Da |
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IUPAC Name | (1S,2S,3R,4R,7R,8S,10R,12S,13R,14S)-2,10,14-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadecan-12-yl acetate |
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Traditional Name | (1S,2S,3R,4R,7R,8S,10R,12S,13R,14S)-2,10,14-tris(acetyloxy)-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadecan-12-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)[C@H](CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C28H37ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)23(29)25-28(35,14(3)26(34)40-25)24(22(12)27)39-18(7)33/h14,19-25,35H,1-2,9-11H2,3-8H3/t14-,19+,20-,21-,22+,23-,24-,25-,27+,28+/m0/s1 |
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InChI Key | XNQIHKSUFGTAOL-ZZVPXNFASA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Briarane diterpenoid
- Pentacarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Alkyl chloride
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Alkyl halide
- Organohalogen compound
- Organochloride
- Organooxygen compound
- 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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