Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 00:00:19 UTC |
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Updated at | 2022-09-07 00:00:19 UTC |
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NP-MRD ID | NP0240234 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Description | {6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate 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. {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Oxytropis myriophylla. {6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2=CC(O)=C3C(=O)C(OC4OCC(O)C(O)C4OC4OC(COC(=O)C=CC5=CC=C(O)C=C5)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C41H44O21/c1-16-28(47)32(51)34(53)39(57-16)58-21-12-22(44)27-24(13-21)59-36(18-5-9-20(43)10-6-18)37(31(27)50)61-41-38(29(48)23(45)14-56-41)62-40-35(54)33(52)30(49)25(60-40)15-55-26(46)11-4-17-2-7-19(42)8-3-17/h2-13,16,23,25,28-30,32-35,38-45,47-49,51-54H,14-15H2,1H3 |
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Synonyms | Value | Source |
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{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C41H44O21 |
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Average Mass | 872.7820 Da |
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Monoisotopic Mass | 872.23751 Da |
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IUPAC Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2=CC(O)=C3C(=O)C(OC4OCC(O)C(O)C4OC4OC(COC(=O)C=CC5=CC=C(O)C=C5)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C41H44O21/c1-16-28(47)32(51)34(53)39(57-16)58-21-12-22(44)27-24(13-21)59-36(18-5-9-20(43)10-6-18)37(31(27)50)61-41-38(29(48)23(45)14-56-41)62-40-35(54)33(52)30(49)25(60-40)15-55-26(46)11-4-17-2-7-19(42)8-3-17/h2-13,16,23,25,28-30,32-35,38-45,47-49,51-54H,14-15H2,1H3 |
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InChI Key | AEXBYBXMXTZFMW-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 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
- Steroid ester
- 14-hydroxysteroid
- Hydroxysteroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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