Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 17:36:10 UTC |
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Updated at | 2022-09-11 17:36:10 UTC |
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NP-MRD ID | NP0317616 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
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Description | 2-Hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is found in Relhania calycina. Based on a literature review very few articles have been published on 2-hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one. |
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Structure | CC1(C)C(O)C(=O)CC2(C)C3CCC(C)(C=C3CCC12)C(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C26H42O9/c1-24(2)17-6-5-13-9-25(3,8-7-14(13)26(17,4)10-15(28)22(24)33)18(29)12-34-23-21(32)20(31)19(30)16(11-27)35-23/h9,14,16-23,27,29-33H,5-8,10-12H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H42O9 |
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Average Mass | 498.6130 Da |
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Monoisotopic Mass | 498.28288 Da |
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IUPAC Name | 2-hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one |
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Traditional Name | 2-hydroxy-7-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C(O)C(=O)CC2(C)C3CCC(C)(C=C3CCC12)C(O)COC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C26H42O9/c1-24(2)17-6-5-13-9-25(3,8-7-14(13)26(17,4)10-15(28)22(24)33)18(29)12-34-23-21(32)20(31)19(30)16(11-27)35-23/h9,14,16-23,27,29-33H,5-8,10-12H2,1-4H3 |
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InChI Key | YFKAYAOLPCDYJT-UHFFFAOYSA-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
- Abietane diterpenoid
- Diterpenoid
- Pimarane diterpenoid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenanthrene
- Hydrophenanthrene
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Oxane
- Monosaccharide
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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