| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:56:13 UTC |
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| Updated at | 2022-04-27 23:56:13 UTC |
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| NP-MRD ID | NP0053174 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Quercetin 3,3'-dimethyl ether 4'-isovalerate |
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| Description | Quercetin 3,3'-dimethyl ether 4'-isovalerate belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Quercetin 3,3'-dimethyl ether 4'-isovalerate is found in Amphiachyris dracunculoides and Gutierrezia dracunculoides. Quercetin 3,3'-dimethyl ether 4'-isovalerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | COC1=CC(=CC=C1OC(=O)CC(C)C)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3 |
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| Synonyms | | Value | Source |
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| Quercetin 3,3'-dimethyl ether 4'-isovaleric acid | Generator |
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| Chemical Formula | C22H22O8 |
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| Average Mass | 414.4100 Da |
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| Monoisotopic Mass | 414.13147 Da |
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| IUPAC Name | 4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl 3-methylbutanoate |
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| Traditional Name | 4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC=C1OC(=O)CC(C)C)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1 |
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| InChI Identifier | InChI=1S/C22H22O8/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3 |
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| InChI Key | ZQXNTAIEPXSPBP-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, 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 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 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 | 3-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 3-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3-methoxychromone
- Chromone
- Benzopyran
- 1-benzopyran
- Phenol ester
- Phenol ether
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carbonyl group
- 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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