Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:47:02 UTC |
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Updated at | 2021-11-26 17:44:47 UTC |
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NP-MRD ID | NP0044044 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Bulbineloneside A |
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Description | BULBINELONESIDE A 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. Bulbineloneside A is found in Bulbinella floribunda. It was first documented in 2003 (PMID: 12828488). Based on a literature review very few articles have been published on BULBINELONESIDE A. |
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Structure | COC1=C(C(C)=O)C(O)=C(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=C2C(=O)C3=C(C(O)=CC=C3)C(=O)C2=C(O)C=C1C InChI=1S/C30H28O13/c1-10-7-14(34)21-23(24(35)12-5-4-6-13(33)20(12)27(21)38)18(10)22-16(8-15(41-3)19(11(2)32)26(22)37)42-30-29(40)28(39)25(36)17(9-31)43-30/h4-8,17,25,28-31,33-34,36-37,39-40H,9H2,1-3H3/t17-,25-,28+,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H28O13 |
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Average Mass | 596.5410 Da |
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Monoisotopic Mass | 596.15299 Da |
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IUPAC Name | 1-(3-acetyl-2-hydroxy-4-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,5-dihydroxy-2-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1-(3-acetyl-2-hydroxy-4-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C(C)=O)C(O)=C(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1)C1=C2C(=O)C3=C(C(O)=CC=C3)C(=O)C2=C(O)C=C1C |
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InChI Identifier | InChI=1S/C30H28O13/c1-10-7-14(34)21-23(24(35)12-5-4-6-13(33)20(12)27(21)38)18(10)22-16(8-15(41-3)19(11(2)32)26(22)37)42-30-29(40)28(39)25(36)17(9-31)43-30/h4-8,17,25,28-31,33-34,36-37,39-40H,9H2,1-3H3/t17-,25-,28+,29-,30-/m1/s1 |
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InChI Key | JLUFNXPBLWPPMS-YXJQTQHRSA-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, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, 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 | |
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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 | - 9,10-anthraquinone
- Anthraquinone
- Phenolic glycoside
- Alkyl-phenylketone
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Acetophenone
- Phenylketone
- Phenoxy compound
- Anisole
- Benzoyl
- Phenol ether
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Secondary alcohol
- Ketone
- Ether
- Oxacycle
- Polyol
- Acetal
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Aldehyde
- Organic oxide
- 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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