Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:55:58 UTC |
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Updated at | 2022-09-03 23:55:58 UTC |
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NP-MRD ID | NP0184732 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,6e)-8-{[(4s,4ar,6s,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid |
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Description | (2E,6E)-8-{[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (2e,6e)-8-{[(4s,4ar,6s,7r,7as)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid is found in Incarvillea sinensis. Based on a literature review very few articles have been published on (2E,6E)-8-{[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid. |
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Structure | C[C@H]1[C@H](C[C@H]2[C@@H]1CN(C)C[C@H]2C)OC(=O)\C=C(/C)CC\C=C(/C)C(O)=O InChI=1S/C21H33NO4/c1-13(7-6-8-14(2)21(24)25)9-20(23)26-19-10-17-15(3)11-22(5)12-18(17)16(19)4/h8-9,15-19H,6-7,10-12H2,1-5H3,(H,24,25)/b13-9+,14-8+/t15-,16-,17-,18-,19+/m1/s1 |
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Synonyms | Value | Source |
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(2E,6E)-8-{[(4S,4ar,6S,7R,7as)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoate | Generator |
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Chemical Formula | C21H33NO4 |
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Average Mass | 363.4980 Da |
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Monoisotopic Mass | 363.24096 Da |
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IUPAC Name | (2E,6E)-8-{[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid |
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Traditional Name | (2E,6E)-8-{[(4S,4aR,6S,7R,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl]oxy}-2,6-dimethyl-8-oxoocta-2,6-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@H](C[C@H]2[C@@H]1CN(C)C[C@H]2C)OC(=O)\C=C(/C)CC\C=C(/C)C(O)=O |
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InChI Identifier | InChI=1S/C21H33NO4/c1-13(7-6-8-14(2)21(24)25)9-20(23)26-19-10-17-15(3)11-22(5)12-18(17)16(19)4/h8-9,15-19H,6-7,10-12H2,1-5H3,(H,24,25)/b13-9+,14-8+/t15-,16-,17-,18-,19+/m1/s1 |
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InChI Key | ATLOQCAJYLXOFN-MYMOOVJBSA-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Medium-chain fatty acid
- Amino fatty acid
- Branched fatty acid
- Fatty acid ester
- Heterocyclic fatty acid
- Methyl-branched fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Piperidine
- Unsaturated fatty acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Amino acid
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Carboxylic acid
- Amine
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- 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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