Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 19:46:32 UTC |
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Updated at | 2022-09-04 19:46:33 UTC |
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NP-MRD ID | NP0200844 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7',9',13'-trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,15',16'-triol |
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Description | 7',9',13'-Trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,15',16'-triol 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. 7',9',13'-trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,15',16'-triol is found in Maianthemum atropurpureum. 7',9',13'-Trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,15',16'-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2C(CC3C4CC=C5CC(O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)CC1O InChI=1S/C33H50O11/c1-14-9-23(36)33(41-13-14)15(2)24-21(44-33)11-19-17-6-5-16-10-20(35)25(37)29(32(16,4)18(17)7-8-31(19,24)3)43-30-28(40)27(39)26(38)22(12-34)42-30/h5,15,17-30,34-40H,1,6-13H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H50O11 |
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Average Mass | 622.7520 Da |
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Monoisotopic Mass | 622.33531 Da |
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IUPAC Name | 7',9',13'-trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,15',16'-triol |
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Traditional Name | 7',9',13'-trimethyl-5-methylidene-14'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,15',16'-triol |
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CAS Registry Number | Not Available |
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SMILES | CC1C2C(CC3C4CC=C5CC(O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)CC1O |
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InChI Identifier | InChI=1S/C33H50O11/c1-14-9-23(36)33(41-13-14)15(2)24-21(44-33)11-19-17-6-5-16-10-20(35)25(37)29(32(16,4)18(17)7-8-31(19,24)3)43-30-28(40)27(39)26(38)22(12-34)42-30/h5,15,17-30,34-40H,1,6-13H2,2-4H3 |
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InChI Key | AWLLOODCAWWYGC-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
- 23-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 2-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Cyclitol or derivatives
- Oxane
- Monosaccharide
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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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