Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 10:48:21 UTC |
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Updated at | 2022-09-04 10:48:21 UTC |
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NP-MRD ID | NP0193387 |
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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)-2,12,14,16-tetrakis(acetyloxy)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-9-yl]methyl acetate |
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Description | Briarein H 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)-2,12,14,16-tetrakis(acetyloxy)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-9-yl]methyl acetate is found in Briareum asbestinum. Based on a literature review very few articles have been published on Briarein H. |
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Structure | C[C@H]1C(=O)O[C@H]2\C=C(\COC(C)=O)/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/C30H40O14/c1-14-27(36)44-24-11-20(13-39-15(2)31)9-10-21(40-16(3)32)28(7)22(41-17(4)33)12-23(42-18(5)34)29(8,37)25(28)26(30(14,24)38)43-19(6)35/h9-11,14,21-26,37-38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21-,22-,23+,24-,25+,26-,28-,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H40O14 |
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Average Mass | 624.6360 Da |
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Monoisotopic Mass | 624.24181 Da |
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IUPAC Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetrakis(acetyloxy)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl acetate |
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Traditional Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14,16-tetrakis(acetyloxy)-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-9-yl]methyl 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(\COC(C)=O)/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/C30H40O14/c1-14-27(36)44-24-11-20(13-39-15(2)31)9-10-21(40-16(3)32)28(7)22(41-17(4)33)12-23(42-18(5)34)29(8,37)25(28)26(30(14,24)38)43-19(6)35/h9-11,14,21-26,37-38H,12-13H2,1-8H3/b10-9-,20-11+/t14-,21-,22-,23+,24-,25+,26-,28-,29+,30-/m0/s1 |
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InChI Key | HTVWHCFKRMSRQO-DRUGDJOUSA-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
- Hexacarboxylic acid or derivatives
- Diterpenoid
- Diterpene lactone
- 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
- 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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