Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 15:12:27 UTC |
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Updated at | 2022-09-08 15:12:27 UTC |
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NP-MRD ID | NP0269641 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(3-acetyl-4-{[(2s,3r,4s,5r)-3,5-dihydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione |
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Description | BULBINELONESIDE E belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on BULBINELONESIDE E. |
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Structure | CC(=O)C1=C(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C(O)C(=C1O)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,31-,32+,33+,34+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H34O17 |
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Average Mass | 714.6290 Da |
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Monoisotopic Mass | 714.17960 Da |
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IUPAC Name | 1-(3-acetyl-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1-(3-acetyl-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=C(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C(O)C(=C1O)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O |
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InChI Identifier | InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,31-,32+,33+,34+/m1/s1 |
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InChI Key | XGCASWJNESGTQB-VYXWDZSFSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - Anthraquinone
- 9,10-anthraquinone
- Phenolic glycoside
- Alkyl-phenylketone
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Acetophenone
- Phenylketone
- Benzoyl
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- Phenol ether
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Primary alcohol
- Aldehyde
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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