Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 05:48:43 UTC |
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Updated at | 2022-04-28 05:48:43 UTC |
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NP-MRD ID | NP0060826 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)- 2,4,6-Trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-3(2H)-benzofuranone |
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Description | ZINC6524405 belongs to the class of organic compounds known as auronols. These are aurone flavonoids in which the pyran ring of the aurone skeleton carries a hydroxyl group at the 2-position. (+)- 2,4,6-Trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-3(2H)-benzofuranone is found in Pseudolarix amabilis. Based on a literature review very few articles have been published on ZINC6524405. |
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Structure | OC1=CC(O)=C2C(O[C@@](O)(CC3=CC(O)=C(O)C(O)=C3)C2=O)=C1 InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2/t15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H12O8 |
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Average Mass | 320.2530 Da |
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Monoisotopic Mass | 320.05322 Da |
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IUPAC Name | (2S)-2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one |
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Traditional Name | (2S)-2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(O)=C2C(O[C@@](O)(CC3=CC(O)=C(O)C(O)=C3)C2=O)=C1 |
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InChI Identifier | InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2/t15-/m0/s1 |
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InChI Key | KZFYMOSMINTUQG-HNNXBMFYSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 auronols. These are aurone flavonoids in which the pyran ring of the aurone skeleton carries a hydroxyl group at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Aurone flavonoids |
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Sub Class | Auronols |
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Direct Parent | Auronols |
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Alternative Parents | |
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Substituents | - Auronol
- Coumaran
- Benzenetriol
- Benzofuran
- Pyrogallol derivative
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Acyloin
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Hemiacetal
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organooxygen compound
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- 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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