| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-27 23:55:23 UTC |
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| Updated at | 2022-04-27 23:55:23 UTC |
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| NP-MRD ID | NP0053158 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate |
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| Description | 5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl (2S)-2-methylbutanoate 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. 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate is found in Gnaphalium robustum. Based on a literature review very few articles have been published on 5,7-dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl (2S)-2-methylbutanoate. |
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| Structure | CC[C@H](C)C(=O)OC1=C2OC(C3=CC=CC=C3)=C(OC)C(=O)C2=C(O)C=C1O InChI=1S/C21H20O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h5-11,22-23H,4H2,1-3H3/t11-/m0/s1 |
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| Synonyms | | Value | Source |
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| 5,7-Dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl (2S)-2-methylbutanoic acid | Generator |
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| Chemical Formula | C21H20O7 |
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| Average Mass | 384.3840 Da |
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| Monoisotopic Mass | 384.12090 Da |
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| IUPAC Name | 5,7-dihydroxy-3-methoxy-4-oxo-2-phenyl-4H-chromen-8-yl (2S)-2-methylbutanoate |
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| Traditional Name | 5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl (2S)-2-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)C(=O)OC1=C2OC(C3=CC=CC=C3)=C(OC)C(=O)C2=C(O)C=C1O |
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| InChI Identifier | InChI=1S/C21H20O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h5-11,22-23H,4H2,1-3H3/t11-/m0/s1 |
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| InChI Key | SENDIFWHFHNMGP-NSHDSACASA-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 | | Species Name | Source | Reference |
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| Gnaphalium robustum | Plant | |
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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
- Hydroxyflavonoid
- Flavone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 3-methoxychromone
- Chromone
- 1-benzopyran
- Benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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