Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:57:06 UTC |
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Updated at | 2022-09-12 00:57:06 UTC |
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NP-MRD ID | NP0322269 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4as,5s,7r,8r,8as)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2z)-3-methylpenta-2,4-dien-1-yl]-1,2,5,6,7,8a-hexahydronaphthalen-2-yl butanoate |
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Description | (2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (2r,4as,5s,7r,8r,8as)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2z)-3-methylpenta-2,4-dien-1-yl]-1,2,5,6,7,8a-hexahydronaphthalen-2-yl butanoate is found in Casearia sylvestris. Based on a literature review very few articles have been published on (2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate. |
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Structure | CCCC(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(\C)C=C)[C@H](C)C[C@H](O)[C@@]2(C=O)C(C=O)=C1 InChI=1S/C24H34O5/c1-6-8-22(28)29-19-12-18(14-25)24(15-26)20(13-19)23(5,10-9-16(3)7-2)17(4)11-21(24)27/h7,9,12,14-15,17,19-21,27H,2,6,8,10-11,13H2,1,3-5H3/b16-9-/t17-,19+,20+,21+,23-,24+/m1/s1 |
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Synonyms | Value | Source |
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(2R,4AS,5S,7R,8R,8as)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoic acid | Generator |
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Chemical Formula | C24H34O5 |
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Average Mass | 402.5310 Da |
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Monoisotopic Mass | 402.24062 Da |
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IUPAC Name | (2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate |
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Traditional Name | (2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-[(2Z)-3-methylpenta-2,4-dien-1-yl]-1,2,5,6,7,8a-hexahydronaphthalen-2-yl butanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(\C)C=C)[C@H](C)C[C@H](O)[C@@]2(C=O)C(C=O)=C1 |
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InChI Identifier | InChI=1S/C24H34O5/c1-6-8-22(28)29-19-12-18(14-25)24(15-26)20(13-19)23(5,10-9-16(3)7-2)17(4)11-21(24)27/h7,9,12,14-15,17,19-21,27H,2,6,8,10-11,13H2,1,3-5H3/b16-9-/t17-,19+,20+,21+,23-,24+/m1/s1 |
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InChI Key | JNCWBVCCDFJVEI-ISYBQSFZSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aldehyde
- Organooxygen compound
- 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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