Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 05:25:14 UTC |
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Updated at | 2022-09-05 05:25:15 UTC |
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NP-MRD ID | NP0208419 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-4-yl acetate |
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Description | 14'-[(3-{[3,5-Bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-4-yl 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. 14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-4-yl acetate is found in Trillium tschonoskii. 14'-[(3-{[3,5-Bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-2'(9'),18'-dien-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(O)C6OC(C)=O)C5(C)C4CC2)C3=O)C(O)C1OC(C)=O InChI=1S/C43H60O19/c1-16-14-55-43(39(53)34(16)57-18(3)45)26(13-44)30-24-9-10-25-23(29(24)32(51)36(30)62-43)8-7-21-11-22(48)12-28(42(21,25)6)60-40-37(31(50)27(49)15-54-40)61-41-38(59-20(5)47)33(52)35(17(2)56-41)58-19(4)46/h7,16-17,22-23,25-28,30-31,33-41,44,48-50,52-53H,8-15H2,1-6H3 |
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Synonyms | Value | Source |
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14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosane]-2'(9'),18'-dien-4-yl acetic acid | Generator | 14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-4-yl acetic acid | Generator |
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Chemical Formula | C43H60O19 |
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Average Mass | 880.9340 Da |
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Monoisotopic Mass | 880.37288 Da |
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IUPAC Name | 14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-4-yl acetate |
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Traditional Name | 14'-[(3-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-3,16'-dihydroxy-7'-(hydroxymethyl)-5,13'-dimethyl-3'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-2'(9'),18'-dien-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1COC2(OC3C(C2CO)C2=C(C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(O)C6OC(C)=O)C5(C)C4CC2)C3=O)C(O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C43H60O19/c1-16-14-55-43(39(53)34(16)57-18(3)45)26(13-44)30-24-9-10-25-23(29(24)32(51)36(30)62-43)8-7-21-11-22(48)12-28(42(21,25)6)60-40-37(31(50)27(49)15-54-40)61-41-38(59-20(5)47)33(52)35(17(2)56-41)58-19(4)46/h7,16-17,22-23,25-28,30-31,33-41,44,48-50,52-53H,8-15H2,1-6H3 |
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InChI Key | VGZYTSQXIMLHHW-UHFFFAOYSA-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
- 23-hydroxysteroid
- 21-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 15-oxosteroid
- Delta-5-steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Ketal
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- 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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