Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:50:40 UTC |
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Updated at | 2021-11-26 17:45:31 UTC |
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NP-MRD ID | NP0044109 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Inujaponin E |
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Description | It was first documented in 2016 (PMID: 27452450). |
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Structure | [H][C@@]12C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@]3([H])C[C@]1([H])[C@H](C)C(=O)O2 InChI=1S/C15H24O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O4 |
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Average Mass | 268.3530 Da |
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Monoisotopic Mass | 268.16746 Da |
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IUPAC Name | (3S,3aR,4aR,5R,8R,8aR,9aR)-5,8-dihydroxy-3,5,8a-trimethyl-dodecahydronaphtho[2,3-b]furan-2-one |
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Traditional Name | (3S,3aR,4aR,5R,8R,8aR,9aR)-5,8-dihydroxy-3,5,8a-trimethyl-octahydro-3H-naphtho[2,3-b]furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@]3([H])C[C@]1([H])[C@H](C)C(=O)O2 |
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InChI Identifier | InChI=1S/C15H24O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m0/s1 |
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InChI Key | FNMMMFUKMNOBCJ-WKBKPIFPSA-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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1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | Inula japonica |
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Chemical Taxonomy |
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Classification | Not classified |
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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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