Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 05:00:24 UTC |
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Updated at | 2022-09-04 05:00:24 UTC |
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NP-MRD ID | NP0188644 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate |
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Description | (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-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. (2s)-2-[(1e,3r,4s,8r,9r,10r,11s,14s)-4-(acetyloxy)-8-{[(2s,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-6-yl]propyl acetate is found in Diaporthe amygdali. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860). |
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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](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(Acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acid | Generator |
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Chemical Formula | C38H58O13 |
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Average Mass | 722.8690 Da |
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Monoisotopic Mass | 722.38774 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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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](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O |
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InChI Identifier | InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/b27-15-/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1 |
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InChI Key | CVFZKEUWSYMHJD-GNTKXLQWSA-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 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
- Diterpenoid
- Fusicoccane diterpenoid
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Acetal
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- 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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