Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:20:47 UTC |
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Updated at | 2022-09-12 16:20:47 UTC |
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NP-MRD ID | NP0330722 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1'r,2's,3s,5's,9'r,12's,13'r,16's,18'r)-2'-hydroxy-16'-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-oxo-7'-oxaspiro[oxolane-3,6'-pentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosane]-13'-carbaldehyde |
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Description | (1'R,2'S,3S,5'S,9'R,12'S,13'R,16'S,18'R)-2'-hydroxy-16'-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-oxo-7'-oxaspiro[oxolane-3,6'-pentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosane]-13'-carbaldehyde belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. (1'r,2's,3s,5's,9'r,12's,13'r,16's,18'r)-2'-hydroxy-16'-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-oxo-7'-oxaspiro[oxolane-3,6'-pentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icosane]-13'-carbaldehyde is found in Apocynum cannabinum. Based on a literature review very few articles have been published on (1'R,2'S,3S,5'S,9'R,12'S,13'R,16'S,18'R)-2'-hydroxy-16'-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5-oxo-7'-oxaspiro[oxolane-3,6'-pentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icosane]-13'-carbaldehyde. |
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Structure | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@]6(COC(=O)C6)[C@H]3CC[C@]45O)C2)O[C@H](C)[C@H]1O InChI=1S/C30H44O9/c1-17-26(33)22(35-2)12-25(38-17)39-19-5-8-27(14-31)18(11-19)3-4-21-20(27)6-9-28-15-37-29(13-24(32)36-16-29)23(28)7-10-30(21,28)34/h14,17-23,25-26,33-34H,3-13,15-16H2,1-2H3/t17-,18-,19+,20+,21-,22+,23+,25+,26-,27-,28+,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O9 |
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Average Mass | 548.6730 Da |
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Monoisotopic Mass | 548.29853 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 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]35CO[C@]6(COC(=O)C6)[C@H]3CC[C@]45O)C2)O[C@H](C)[C@H]1O |
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InChI Identifier | InChI=1S/C30H44O9/c1-17-26(33)22(35-2)12-25(38-17)39-19-5-8-27(14-31)18(11-19)3-4-21-20(27)6-9-28-15-37-29(13-24(32)36-16-29)23(28)7-10-30(21,28)34/h14,17-23,25-26,33-34H,3-13,15-16H2,1-2H3/t17-,18-,19+,20+,21-,22+,23+,25+,26-,27-,28+,29-,30+/m1/s1 |
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InChI Key | HHOTUENIOYVHKW-UQQXBDFHSA-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 cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. |
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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 | Steroid lactones |
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Direct Parent | Cardenolide glycosides and derivatives |
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Alternative Parents | |
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Substituents | - Cardanolide-glycoside
- Steroidal glycoside
- 19-oxosteroid
- 14-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Aldehyde
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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