Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 00:25:23 UTC |
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Updated at | 2022-04-28 00:25:23 UTC |
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NP-MRD ID | NP0053910 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside) |
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Description | Kaempferol 7,4'-dimethyl ether 3-(6''-(e)-p-coumarylglucoside) belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Thus, kaempferol 7,4'-dimethyl ether 3-(6''-(e)-p-coumarylglucoside) is considered to be a flavonoid. Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside) is found in Phlomis spectabilis and Phlomoides spectabilis. Based on a literature review very few articles have been published on Kaempferol 7,4'-dimethyl ether 3-(6''-(e)-p-coumarylglucoside). |
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Structure | COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(OC)C=C2O1 InChI=1S/C32H30O13/c1-40-19-10-6-17(7-11-19)30-31(27(37)25-21(34)13-20(41-2)14-22(25)43-30)45-32-29(39)28(38)26(36)23(44-32)15-42-24(35)12-5-16-3-8-18(33)9-4-16/h3-14,23,26,28-29,32-34,36,38-39H,15H2,1-2H3/b12-5+/t23-,26-,28+,29-,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H30O13 |
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Average Mass | 622.5790 Da |
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Monoisotopic Mass | 622.16864 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(OC)C=C2O1 |
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InChI Identifier | InChI=1S/C32H30O13/c1-40-19-10-6-17(7-11-19)30-31(27(37)25-21(34)13-20(41-2)14-22(25)43-30)45-32-29(39)28(38)26(36)23(44-32)15-42-24(35)12-5-16-3-8-18(33)9-4-16/h3-14,23,26,28-29,32-34,36,38-39H,15H2,1-2H3/b12-5+/t23-,26-,28+,29-,32+/m1/s1 |
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InChI Key | OENCTPINFNHOAQ-MEWSQNFOSA-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 flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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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 | Flavonoid glycosides |
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Direct Parent | Flavonoid 3-O-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid 3-o-6-p-coumaroyl-glycoside
- Flavonoid-3-o-glycoside
- 4p-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Chromone
- O-glycosyl compound
- Glycosyl compound
- Benzopyran
- 1-benzopyran
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Acetal
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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