Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 12:49:18 UTC |
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Updated at | 2022-09-11 12:49:18 UTC |
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NP-MRD ID | NP0314629 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate |
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Description | (2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r)-3-[(2'r,3s,4'ar,4'br,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl]-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate is found in Hovenia dulcis. Based on a literature review very few articles have been published on (2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate. |
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Structure | C[C@@H]([C@H](C[C@@H]1C[C@@H](C)C(=O)O1)OC(C)=O)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]11COC(=O)C1 InChI=1S/C38H60O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h19-20,22-28,30-32,34,39,42-44H,8-18H2,1-7H3/t19-,20-,22+,23-,24+,25-,26-,27-,28+,30-,31+,32-,34+,36+,37-,38+/m1/s1 |
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Synonyms | Value | Source |
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(2S,3R)-3-[(2'r,3S,4'AR,4'BR,7's,8'as,10'ar)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetic acid | Generator |
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Chemical Formula | C38H60O12 |
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Average Mass | 708.8860 Da |
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Monoisotopic Mass | 708.40848 Da |
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IUPAC Name | (2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate |
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Traditional Name | (2S,3R)-3-[(2'R,3S,4'aR,4'bR,7'S,8'aS,10'aR)-4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H](C[C@@H]1C[C@@H](C)C(=O)O1)OC(C)=O)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]11COC(=O)C1 |
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InChI Identifier | InChI=1S/C38H60O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h19-20,22-28,30-32,34,39,42-44H,8-18H2,1-7H3/t19-,20-,22+,23-,24+,25-,26-,27-,28+,30-,31+,32-,34+,36+,37-,38+/m1/s1 |
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InChI Key | ZWAMUWXPVAELPG-DOISDYQGSA-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
- Diterpene lactone
- Abeoabietane diterpenoid
- Diterpenoid
- Phenanthrene
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Acetal
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Carbonyl group
- Alcohol
- 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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