Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:21:43 UTC |
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Updated at | 2022-09-05 20:21:43 UTC |
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NP-MRD ID | NP0219389 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,4r,4ar)-4,4a-dimethyl-3-{[(2z)-2-methylbut-2-enoyl]oxy}-7-oxo-6-(propan-2-ylidene)-2,3,4,5-tetrahydro-1h-naphthalen-1-yl (2e)-2-methylbut-2-enoate |
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Description | CHEMBL455879 belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. (1r,3s,4r,4ar)-4,4a-dimethyl-3-{[(2z)-2-methylbut-2-enoyl]oxy}-7-oxo-6-(propan-2-ylidene)-2,3,4,5-tetrahydro-1h-naphthalen-1-yl (2e)-2-methylbut-2-enoate is found in Robinsonecio gerberifolius. Based on a literature review very few articles have been published on CHEMBL455879. |
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Structure | C\C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)C(\C)=C\C)C2=CC(=O)C(C[C@]2(C)[C@H]1C)=C(C)C InChI=1S/C25H34O5/c1-9-15(5)23(27)29-21-12-22(30-24(28)16(6)10-2)19-11-20(26)18(14(3)4)13-25(19,8)17(21)7/h9-11,17,21-22H,12-13H2,1-8H3/b15-9-,16-10+/t17-,21-,22+,25+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H34O5 |
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Average Mass | 414.5420 Da |
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Monoisotopic Mass | 414.24062 Da |
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IUPAC Name | (1R,3S,4R,4aR)-4,4a-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-oxo-6-(propan-2-ylidene)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1R,3S,4R,4aR)-4,4a-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-oxo-6-(propan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)C(\C)=C\C)C2=CC(=O)C(C[C@]2(C)[C@H]1C)=C(C)C |
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InChI Identifier | InChI=1S/C25H34O5/c1-9-15(5)23(27)29-21-12-22(30-24(28)16(6)10-2)19-11-20(26)18(14(3)4)13-25(19,8)17(21)7/h9-11,17,21-22H,12-13H2,1-8H3/b15-9-,16-10+/t17-,21-,22+,25+/m0/s1 |
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InChI Key | JLWLTGDPOZAAAS-GKLYHSKNSA-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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Sesquiterpenoids |
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Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eremophilane sesquiterpenoid
- O-quinomethane
- Quinomethane
- Fatty acid ester
- Cyclohexenone
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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