Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:53:46 UTC |
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Updated at | 2022-09-05 22:53:46 UTC |
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NP-MRD ID | NP0221346 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(1s,3as,3br,5ar,7s,9ar,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-9a-(hydroxymethyl)-11a-methyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one |
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Description | 4-[(1S,2R,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2,5-dihydrofuran-2-one 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. 4-[(1s,3as,3br,5ar,7s,9ar,9bs,11ar)-3a-hydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-9a-(hydroxymethyl)-11a-methyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5h-furan-2-one is found in Streblus asper. Based on a literature review very few articles have been published on 4-[(1S,2R,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2,5-dihydrofuran-2-one. |
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Structure | CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@@H]1OC InChI=1S/C31H48O10/c1-29-9-7-21-22(31(29,36)11-8-20(29)17-12-24(34)39-15-17)5-4-18-13-19(6-10-30(18,21)16-33)40-28-27(38-3)26(37-2)25(35)23(14-32)41-28/h12,18-23,25-28,32-33,35-36H,4-11,13-16H2,1-3H3/t18-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H48O10 |
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Average Mass | 580.7150 Da |
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Monoisotopic Mass | 580.32475 Da |
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IUPAC Name | 4-[(1S,2R,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one |
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Traditional Name | 4-[(1S,2R,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@@H]1OC |
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InChI Identifier | InChI=1S/C31H48O10/c1-29-9-7-21-22(31(29,36)11-8-20(29)17-12-24(34)39-15-17)5-4-18-13-19(6-10-30(18,21)16-33)40-28-27(38-3)26(37-2)25(35)23(14-32)41-28/h12,18-23,25-28,32-33,35-36H,4-11,13-16H2,1-3H3/t18-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+/m1/s1 |
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InChI Key | NKNNPDNZCQCSJE-XRYJRNQQSA-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-hydroxysteroid
- 14-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Monosaccharide
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary 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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