Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 21:38:52 UTC |
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Updated at | 2022-09-08 21:38:53 UTC |
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NP-MRD ID | NP0274303 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-5-[(1s,2s,4as,5s,8ar)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2r,3s,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-en-1-yl acetate |
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Description | (2E)-5-[(1S,2S,4aS,5S,8aR)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2e)-5-[(1s,2s,4as,5s,8ar)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2r,3s,4r,5s,6s)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-en-1-yl acetate is found in Solanecio mannii. Based on a literature review very few articles have been published on (2E)-5-[(1S,2S,4aS,5S,8aR)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetate. |
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Structure | CC(=O)OC\C=C(/C)CC[C@@H]1[C@](C)(CC[C@@H]2[C@@](C)(COC(C)=O)CCC[C@@]12C)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O InChI=1S/C38H58O14/c1-22(15-19-45-23(2)39)12-13-31-37(9)17-11-16-36(8,21-47-25(4)41)30(37)14-18-38(31,10)52-35-34(50-28(7)44)33(49-27(6)43)32(48-26(5)42)29(51-35)20-46-24(3)40/h15,29-35H,11-14,16-21H2,1-10H3/b22-15+/t29-,30+,31-,32-,33+,34-,35+,36+,37+,38-/m0/s1 |
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Synonyms | Value | Source |
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(2E)-5-[(1S,2S,4AS,5S,8ar)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetic acid | Generator |
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Chemical Formula | C38H58O14 |
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Average Mass | 738.8680 Da |
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Monoisotopic Mass | 738.38266 Da |
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IUPAC Name | (2E)-5-[(1S,2S,4aS,5S,8aR)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl acetate |
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Traditional Name | (2E)-5-[(1S,2S,4aS,5S,8aR)-5-[(acetyloxy)methyl]-2,5,8a-trimethyl-2-{[(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC\C=C(/C)CC[C@@H]1[C@](C)(CC[C@@H]2[C@@](C)(COC(C)=O)CCC[C@@]12C)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C38H58O14/c1-22(15-19-45-23(2)39)12-13-31-37(9)17-11-16-36(8,21-47-25(4)41)30(37)14-18-38(31,10)52-35-34(50-28(7)44)33(49-27(6)43)32(48-26(5)42)29(51-35)20-46-24(3)40/h15,29-35H,11-14,16-21H2,1-10H3/b22-15+/t29-,30+,31-,32-,33+,34-,35+,36+,37+,38-/m0/s1 |
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InChI Key | AOIJKFTVNBVRGF-VFDBEVHHSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Terpene glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Labdane diterpenoid
- Diterpenoid
- Hexacarboxylic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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