Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:04:24 UTC |
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Updated at | 2022-09-04 00:04:24 UTC |
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NP-MRD ID | NP0184841 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,14,16-tris(acetyloxy)-9-(chloromethyl)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-12-yl acetate |
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Description | Briarein J belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,14,16-tris(acetyloxy)-9-(chloromethyl)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-12-yl acetate is found in Briareum asbestinum. Based on a literature review very few articles have been published on Briarein J. |
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Structure | C[C@H]1C(=O)O[C@H]2\C=C(\CCl)/C=C\[C@H](OC(C)=O)[C@@]3(C)[C@H](C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O InChI=1S/C28H37ClO12/c1-13-25(34)41-22-10-18(12-29)8-9-19(37-14(2)30)26(6)20(38-15(3)31)11-21(39-16(4)32)27(7,35)23(26)24(28(13,22)36)40-17(5)33/h8-10,13,19-24,35-36H,11-12H2,1-7H3/b9-8-,18-10+/t13-,19-,20-,21+,22-,23+,24-,26-,27+,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H37ClO12 |
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Average Mass | 601.0400 Da |
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Monoisotopic Mass | 600.19735 Da |
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IUPAC Name | (1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,14,16-tris(acetyloxy)-9-(chloromethyl)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-12-yl acetate |
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Traditional Name | (1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,14,16-tris(acetyloxy)-9-(chloromethyl)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-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=C(\CCl)/C=C\[C@H](OC(C)=O)[C@@]3(C)[C@H](C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O |
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InChI Identifier | InChI=1S/C28H37ClO12/c1-13-25(34)41-22-10-18(12-29)8-9-19(37-14(2)30)26(6)20(38-15(3)31)11-21(39-16(4)32)27(7,35)23(26)24(28(13,22)36)40-17(5)33/h8-10,13,19-24,35-36H,11-12H2,1-7H3/b9-8-,18-10+/t13-,19-,20-,21+,22-,23+,24-,26-,27+,28-/m0/s1 |
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InChI Key | BGDGJYXQTNDSRM-ZTKDCQGGSA-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 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 | - Briarane diterpenoid
- Diterpenoid
- Diterpene lactone
- Pentacarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclitol or derivatives
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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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