Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 03:47:49 UTC |
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Updated at | 2022-04-29 03:47:49 UTC |
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NP-MRD ID | NP0082717 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Elisabatin A |
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Description | (4R,6R)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6-tetrahydro-1H-phenalene-1,2-dione belongs to the class of organic compounds known as amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids. These are diterpenoids with a structure based on the amphilectane or a seco-,neo-, or cyclo- derivative thereof. Amphilectane is a tricyclic structure made up of three cyclohexane fused together, with a methyl group at the C11-, C7-, and C3- positions. Additionally, it carries a 2-methylpropyl group at the C1-position. Amphilectanes are presumably derived from serrulatanes. Cycloamphilectanes represent a further cyclisation. (+)-Elisabatin A is found in Pseudopterogorgia elisabethae. Based on a literature review very few articles have been published on (4R,6R)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6-tetrahydro-1H-phenalene-1,2-dione. |
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Structure | C[C@@H]1C[C@H](C=C(C)C)C2=C(C)C(=O)C(=O)C3=C(C)C=C(O)C1=C23 InChI=1S/C20H22O3/c1-9(2)6-13-7-10(3)15-14(21)8-11(4)16-18(15)17(13)12(5)19(22)20(16)23/h6,8,10,13,21H,7H2,1-5H3/t10-,13+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O3 |
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Average Mass | 310.3930 Da |
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Monoisotopic Mass | 310.15689 Da |
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IUPAC Name | (4R,6R)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6-tetrahydro-1H-phenalene-1,2-dione |
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Traditional Name | (4R,6R)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6-dihydro-4H-phenalene-1,2-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H](C=C(C)C)C2=C(C)C(=O)C(=O)C3=C(C)C=C(O)C1=C23 |
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InChI Identifier | InChI=1S/C20H22O3/c1-9(2)6-13-7-10(3)15-14(21)8-11(4)16-18(15)17(13)12(5)19(22)20(16)23/h6,8,10,13,21H,7H2,1-5H3/t10-,13+/m1/s1 |
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InChI Key | JVQJPMIBFYBOEO-MFKMUULPSA-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 amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids. These are diterpenoids with a structure based on the amphilectane or a seco-,neo-, or cyclo- derivative thereof. Amphilectane is a tricyclic structure made up of three cyclohexane fused together, with a methyl group at the C11-, C7-, and C3- positions. Additionally, it carries a 2-methylpropyl group at the C1-position. Amphilectanes are presumably derived from serrulatanes. Cycloamphilectanes represent a further cyclisation. |
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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 | Diterpenoids |
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Direct Parent | Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
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Alternative Parents | |
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Substituents | - Amphilectane, neoamphilectane, cycloamphilectane, or adociane diterpenoid
- Naphthoquinone
- 2-naphthol
- Tetralin
- Naphthalene
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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