Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 15:38:51 UTC |
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Updated at | 2022-04-28 15:38:51 UTC |
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NP-MRD ID | NP0070315 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Pingbeidinoside |
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Description | (2S,3R,4S,5S,6R)-2-{[(3R,6R)-6-[(1R)-1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-1-hydroxyethyl]-1,3-dimethylpiperidin-3-yl]oxy}-6-(hydroxymethyl)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. (+)-Pingbeidinoside is found in Fritillaria ussuriensis . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(3R,6R)-6-[(1R)-1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-1-hydroxyethyl]-1,3-dimethylpiperidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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Structure | CN1C[C@@](C)(CC[C@@H]1[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C34H57NO9/c1-31(44-30-28(41)27(40)26(39)24(16-36)43-30)11-10-25(35(5)17-31)34(4,42)29-23(38)15-22-20-7-6-18-14-19(37)8-12-32(18,2)21(20)9-13-33(22,29)3/h6,19-30,36-42H,7-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32-,33-,34-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H57NO9 |
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Average Mass | 623.8280 Da |
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Monoisotopic Mass | 623.40333 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(3R,6R)-6-[(1R)-1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-1-hydroxyethyl]-1,3-dimethylpiperidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3R,4S,5S,6R)-2-{[(3R,6R)-6-[(1R)-1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-1-hydroxyethyl]-1,3-dimethylpiperidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CN1C[C@@](C)(CC[C@@H]1[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C34H57NO9/c1-31(44-30-28(41)27(40)26(39)24(16-36)43-30)11-10-25(35(5)17-31)34(4,42)29-23(38)15-22-20-7-6-18-14-19(37)8-12-32(18,2)21(20)9-13-33(22,29)3/h6,19-30,36-42H,7-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32-,33-,34-/m0/s1 |
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InChI Key | XMVUIIWMGIPDHP-VOUWKQQSSA-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 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
- 22,26-epiminocholestane skeleton
- Progestogin-skeleton
- Pregnane-skeleton
- 20-hydroxysteroid
- Diterpenoid
- 3-beta-hydroxysteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- Terpene glycoside
- Delta-5-steroid
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Piperidine
- Oxane
- Monosaccharide
- Tertiary alcohol
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- 1,2-aminoalcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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