Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:14:14 UTC |
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Updated at | 2022-09-11 19:14:15 UTC |
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NP-MRD ID | NP0318630 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid |
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Description | {3,5-Dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid is found in Dracaena fragrans. {3,5-Dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(OS(O)(=O)=O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O15S/c1-18-8-13-39(49-16-18)19(2)28-26(53-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)51-36-32(43)31(42)30(41)27(52-36)17-48-35-33(44)34(54-55(45,46)47)29(40)20(3)50-35/h6,18-20,22-36,40-44H,7-17H2,1-5H3,(H,45,46,47) |
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Synonyms | Value | Source |
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{3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonate | Generator | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulphonate | Generator | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulphonic acid | Generator | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonate | Generator | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulphonate | Generator | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulphonic acid | Generator |
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Chemical Formula | C39H62O15S |
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Average Mass | 802.9700 Da |
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Monoisotopic Mass | 802.38094 Da |
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IUPAC Name | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid |
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Traditional Name | {3,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-2-yl)methoxy]oxan-4-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(OS(O)(=O)=O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 |
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InChI Identifier | InChI=1S/C39H62O15S/c1-18-8-13-39(49-16-18)19(2)28-26(53-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)51-36-32(43)31(42)30(41)27(52-36)17-48-35-33(44)34(54-55(45,46)47)29(40)20(3)50-35/h6,18-20,22-36,40-44H,7-17H2,1-5H3,(H,45,46,47) |
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InChI Key | CBXNRHCEMAQSQQ-UHFFFAOYSA-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 steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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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 saponins |
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Alternative Parents | |
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Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- Delta-5-steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Alkyl sulfate
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Oxane
- Tetrahydrofuran
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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