Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:26:15 UTC |
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Updated at | 2022-09-12 15:26:16 UTC |
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NP-MRD ID | NP0330262 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3s,5r,7r,9s,11r)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione |
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Description | Sampsonione G belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1s,3s,5r,7r,9s,11r)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum sampsonii. It was first documented in 2020 (PMID: 32145311). Based on a literature review very few articles have been published on Sampsonione G. |
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Structure | CC(C)=CC[C@@]12C[C@H]3C[C@@H]4C(C)(C)[C@H](C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)(C)O InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31-,32+,33-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H42O5 |
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Average Mass | 518.6940 Da |
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Monoisotopic Mass | 518.30322 Da |
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IUPAC Name | (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione |
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Traditional Name | (1S,3S,5R,7R,9S,11R)-9-benzoyl-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC[C@@]12C[C@H]3C[C@@H]4C(C)(C)[C@H](C[C@]4(C1=O)C(=O)[C@@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C)C(C)(C)O |
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InChI Identifier | InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31-,32+,33-/m1/s1 |
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InChI Key | CNBLYOSJTGEQDF-QPPNPKGDSA-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Monoterpenoid
- 11-noriridane monoterpenoid
- Aromatic monoterpenoid
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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