Record Information |
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Version | 2.0 |
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Created at | 2022-06-29 18:32:26 UTC |
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Updated at | 2022-06-29 18:32:27 UTC |
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NP-MRD ID | NP0138705 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Amaronol B |
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Description | Amaronol b 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. Thus, amaronol b is considered to be a flavonoid lipid molecule. Amaronol B is found in Pseudolarix amabilis. Amaronol b is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=C(O)C=C(CC2(O)OC3=CC(O)=CC(O)=C3C2=O)C=C1O InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3 |
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Synonyms | Value | Source |
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2,4,6-Trihydroxy-2-((3',5'-dihydroxy-4'-methoxyphenyl)methyl)-3(2H)-benzofuranone | MeSH |
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Chemical Formula | C16H14O8 |
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Average Mass | 334.2800 Da |
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Monoisotopic Mass | 334.06887 Da |
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IUPAC Name | 2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-one |
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Traditional Name | amaronol B |
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CAS Registry Number | 226561-02-0 |
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SMILES | COC1=C(O)C=C(CC2(O)OC3=CC(O)=CC(O)=C3C2=O)C=C1O |
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InChI Identifier | InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3 |
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InChI Key | YCDTYNVODFTPCZ-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 | |
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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
- Methoxyphenol
- Benzofuran
- Coumaran
- Anisole
- Methoxybenzene
- Phenol ether
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- Phenoxy compound
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Acyloin
- Vinylogous acid
- Hemiacetal
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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