Record Information |
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Version | 2.0 |
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Created at | 2022-04-27 23:25:44 UTC |
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Updated at | 2022-04-27 23:25:45 UTC |
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NP-MRD ID | NP0052340 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one |
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Description | 111537-41-8 Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 111537-41-8 is considered to be a flavonoid lipid molecule. 5-Hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one is found in Carphochaete bigelovii, Gardenia carinata, Gardenia spp. , Gardenia tubifera, Lippia dulcis TREV., Murraya paniculata and Phyla dulcis. 111537-41-8 Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-14-6-9(5-11(21)18(14)25-3)12-7-10(20)16-13(27-12)8-15(24-2)19(26-4)17(16)22/h5-8,21-22H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H18O8 |
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Average Mass | 374.3450 Da |
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Monoisotopic Mass | 374.10017 Da |
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IUPAC Name | 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one |
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Traditional Name | 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 |
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InChI Identifier | InChI=1S/C19H18O8/c1-23-14-6-9(5-11(21)18(14)25-3)12-7-10(20)16-13(27-12)8-15(24-2)19(26-4)17(16)22/h5-8,21-22H,1-4H3 |
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InChI Key | WVDMIOIJGFCRJQ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | | Show more...
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 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 | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 7-methoxyflavonoid-skeleton
- 6-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Chromone
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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