Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:48:52 UTC |
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Updated at | 2021-11-26 17:45:10 UTC |
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NP-MRD ID | NP0044077 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Emodin 1-O-beta-glucoside glucopyranoside |
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Description | 1-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-3-methyl-6,8-dihydroxy-9,10-anthraquinone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. It was first documented in 2012 (PMID: 22975278). Based on a literature review very few articles have been published on 1-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-3-methyl-6,8-dihydroxy-9,10-anthraquinone. |
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Structure | CC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1 InChI=1S/C27H30O15/c1-8-2-10-17(21(35)16-11(18(10)32)4-9(30)5-12(16)31)13(3-8)39-27-25(23(37)20(34)15(7-29)41-27)42-26-24(38)22(36)19(33)14(6-28)40-26/h2-5,14-15,19-20,22-31,33-34,36-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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1-(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyloxy)-3-methyl-6,8-dihydroxy-9,10-anthraquinone | Generator | 1-(2-O-Β-D-glucopyranosyl-β-D-glucopyranosyloxy)-3-methyl-6,8-dihydroxy-9,10-anthraquinone | Generator |
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Chemical Formula | C27H30O15 |
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Average Mass | 594.5220 Da |
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Monoisotopic Mass | 594.15847 Da |
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IUPAC Name | 1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6,8-dihydroxy-3-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1 |
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InChI Identifier | InChI=1S/C27H30O15/c1-8-2-10-17(21(35)16-11(18(10)32)4-9(30)5-12(16)31)13(3-8)39-27-25(23(37)20(34)15(7-29)41-27)42-26-24(38)22(36)19(33)14(6-28)40-26/h2-5,14-15,19-20,22-31,33-34,36-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 |
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InChI Key | KIILZMFLBJLPPD-RDOKEVCOSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Cassia |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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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 | Hydroxyanthraquinones |
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Alternative Parents | |
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Substituents | - Hydroxyanthraquinone
- Phenolic glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- Ketone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- Alcohol
- 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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