Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 02:06:28 UTC |
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Updated at | 2022-09-12 02:06:28 UTC |
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NP-MRD ID | NP0322981 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-7-{[(2s,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate |
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Description | [(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-2-yl]methyl acetate 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. [(1r,3ar,5as,7s,9ar,9br,11ar)-3a-hydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-7-{[(2s,3s,5s)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9a-yl]methyl acetate is found in Gomphocarpus sinaicus. Based on a literature review very few articles have been published on [(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-2-yl]methyl acetate. |
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Structure | CC(=O)OC[C@]12CC[C@@H](C[C@@H]1CC=C1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O[C@]1(O)OC(CO)[C@@H](O)C(O)[C@@H]1O InChI=1S/C31H44O12/c1-16(33)41-15-29-9-5-19(42-31(39)27(37)26(36)25(35)23(13-32)43-31)12-18(29)3-4-22-21(29)6-8-28(2)20(7-10-30(22,28)38)17-11-24(34)40-14-17/h4,11,18-21,23,25-27,32,35-39H,3,5-10,12-15H2,1-2H3/t18-,19-,20+,21-,23?,25+,26?,27-,28+,29+,30-,31-/m0/s1 |
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Synonyms | Value | Source |
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[(1R,2R,5S,7S,11R,14R,15R)-11-Hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-9-en-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C31H44O12 |
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Average Mass | 608.6810 Da |
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Monoisotopic Mass | 608.28328 Da |
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IUPAC Name | [(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate |
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Traditional Name | [(1R,2R,5S,7S,11R,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@]12CC[C@@H](C[C@@H]1CC=C1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O[C@]1(O)OC(CO)[C@@H](O)C(O)[C@@H]1O |
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InChI Identifier | InChI=1S/C31H44O12/c1-16(33)41-15-29-9-5-19(42-31(39)27(37)26(36)25(35)23(13-32)43-31)12-18(29)3-4-22-21(29)6-8-28(2)20(7-10-30(22,28)38)17-11-24(34)40-14-17/h4,11,18-21,23,25-27,32,35-39H,3,5-10,12-15H2,1-2H3/t18-,19-,20+,21-,23?,25+,26?,27-,28+,29+,30-,31-/m0/s1 |
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InChI Key | ZYRPJCLYYOJFPF-LCAZPICKSA-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 | - Steroidal glycoside
- Steroid lactone
- Androstane-skeleton
- Hydroxysteroid
- 14-hydroxysteroid
- Delta-7-steroid
- Hexose monosaccharide
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Orthocarboxylic acid derivative
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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