Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:59:59 UTC |
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Updated at | 2022-09-04 00:00:00 UTC |
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NP-MRD ID | NP0184780 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
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Description | 10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(O)C(O)C3O)C=C12 InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55) |
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Synonyms | Value | Source |
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10-[(3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate | Generator |
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Chemical Formula | C42H40O17 |
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Average Mass | 816.7650 Da |
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Monoisotopic Mass | 816.22655 Da |
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IUPAC Name | 10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid |
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Traditional Name | 10-[(3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(O)C(O)C3O)C=C12 |
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InChI Identifier | InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55) |
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InChI Key | JQXRWMLDLWYXKW-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Pyranoflavonoids |
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Direct Parent | Pyranoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoflavonoid
- 5-methoxyflavonoid-skeleton
- 4-hydroxyflavonoid
- Flavan-4-ol
- Hydroxyflavonoid
- Flavan
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- 1-benzopyran
- Chromane
- Benzopyran
- Anisole
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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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