Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 10:33:27 UTC |
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Updated at | 2022-04-28 10:33:27 UTC |
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NP-MRD ID | NP0066283 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Allofusicoccin |
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Description | (2R)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-2,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Allofusicoccin is found in Fusicoccum amygdali. Based on a literature review very few articles have been published on (2R)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-2,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate. |
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Structure | COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C3=C(C[C@H](O)[C@@H]3C(C)=C12)[C@@H](C)COC(C)=O InChI=1S/C36H56O12/c1-10-36(7,8)45-16-26-31(41)32(42)34(46-21(6)38)35(47-26)48-33-29-24(17(2)14-44-20(5)37)13-25(39)28(29)19(4)27-22(15-43-9)11-12-23(27)18(3)30(33)40/h10,17-18,22-23,25-26,28,30-35,39-42H,1,11-16H2,2-9H3/t17-,18+,22+,23-,25-,26+,28-,30+,31+,32-,33+,34+,35+/m0/s1 |
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Synonyms | Value | Source |
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(2R)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-2,10-dimethyltricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acid | Generator |
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Chemical Formula | C36H56O12 |
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Average Mass | 680.8320 Da |
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Monoisotopic Mass | 680.37718 Da |
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IUPAC Name | (2R)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-2,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate |
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Traditional Name | (2R)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-2,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)C3=C(C[C@H](O)[C@@H]3C(C)=C12)[C@@H](C)COC(C)=O |
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InChI Identifier | InChI=1S/C36H56O12/c1-10-36(7,8)45-16-26-31(41)32(42)34(46-21(6)38)35(47-26)48-33-29-24(17(2)14-44-20(5)37)13-25(39)28(29)19(4)27-22(15-43-9)11-12-23(27)18(3)30(33)40/h10,17-18,22-23,25-26,28,30-35,39-42H,1,11-16H2,2-9H3/t17-,18+,22+,23-,25-,26+,28-,30+,31+,32-,33+,34+,35+/m0/s1 |
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InChI Key | VIDHLMDVVXUKKF-DABSYBQPSA-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 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
- Fusicoccane diterpenoid
- Diterpenoid
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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