Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 20:57:41 UTC |
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Updated at | 2022-09-06 20:57:42 UTC |
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NP-MRD ID | NP0237729 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
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Description | 7-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. 7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one is found in Phoenix dactylifera. Based on a literature review very few articles have been published on 7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one. |
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Structure | COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)(CO)C3O)C=C2O1 InChI=1S/C21H20O10/c1-28-15-3-2-10(4-12(15)23)16-7-14(25)18-13(24)5-11(6-17(18)31-16)30-20-19(26)21(27,8-22)9-29-20/h2-7,19-20,22-24,26-27H,8-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H20O10 |
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Average Mass | 432.3810 Da |
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Monoisotopic Mass | 432.10565 Da |
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IUPAC Name | 7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one |
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Traditional Name | 7-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)(CO)C3O)C=C2O1 |
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InChI Identifier | InChI=1S/C21H20O10/c1-28-15-3-2-10(4-12(15)23)16-7-14(25)18-13(24)5-11(6-17(18)31-16)30-20-19(26)21(27,8-22)9-29-20/h2-7,19-20,22-24,26-27H,8-9H2,1H3 |
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InChI Key | PXOCSOFBWHOQPV-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 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. |
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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 | O-methylated flavonoids |
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Direct Parent | 4'-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Pentose monosaccharide
- 1-benzopyran
- Methoxyphenol
- Benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Tertiary alcohol
- Heteroaromatic compound
- Vinylogous acid
- Tetrahydrofuran
- Secondary alcohol
- Ether
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Primary 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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