Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:36:00 UTC |
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Updated at | 2022-09-06 22:36:00 UTC |
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NP-MRD ID | NP0239091 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-2-{[(5e)-2-{7,11-dihydroxy-3a,3b,6,6-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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Description | (2S,3R,4S,5S,6R)-2-{[(5E)-2-{5,16-dihydroxy-6,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (2s,3r,4s,5s,6r)-2-{[(5e)-2-{7,11-dihydroxy-3a,3b,6,6-tetramethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2r,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Gynostemma pentaphyllum. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(5E)-2-{5,16-dihydroxy-6,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol. |
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Structure | C\C(CO)=C/CCC(C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3CCC(O)C(C)(C)C3CCC21C InChI=1S/C40H68O13/c1-20(17-41)8-7-13-40(6,53-36-34(49)32(47)31(46)27(52-36)19-51-35-33(48)30(45)26(43)18-50-35)23-12-15-39(5)29(23)25(42)16-24-21-9-10-28(44)37(2,3)22(21)11-14-38(24,39)4/h8,21-36,41-49H,7,9-19H2,1-6H3/b20-8+/t21?,22?,23?,24?,25?,26-,27-,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H68O13 |
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Average Mass | 756.9710 Da |
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Monoisotopic Mass | 756.46599 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(5E)-2-{5,16-dihydroxy-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5S,6R)-2-{[(5E)-2-{5,16-dihydroxy-6,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | C\C(CO)=C/CCC(C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3CCC(O)C(C)(C)C3CCC21C |
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InChI Identifier | InChI=1S/C40H68O13/c1-20(17-41)8-7-13-40(6,53-36-34(49)32(47)31(46)27(52-36)19-51-35-33(48)30(45)26(43)18-50-35)23-12-15-39(5)29(23)25(42)16-24-21-9-10-28(44)37(2,3)22(21)11-14-38(24,39)4/h8,21-36,41-49H,7,9-19H2,1-6H3/b20-8+/t21?,22?,23?,24?,25?,26-,27-,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?/m1/s1 |
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InChI Key | OYAIGUDDJQAZSC-AHSKFEOESA-N |
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Experimental Spectra |
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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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Steroidal glycoside
- 26-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- 12-hydroxysteroid
- 3-hydroxysteroid
- Terpene glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Fatty alcohol
- Fatty acyl
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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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