Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 01:38:22 UTC |
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Updated at | 2022-09-09 01:38:22 UTC |
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NP-MRD ID | NP0277141 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | {6-[(2-{[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. {6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Oxytropis myriophylla. {6-[(2-{[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(C=CC(=O)OCC2OC(OC3C(O)C(O)COC3OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)=CC=C1O InChI=1S/C42H46O23/c1-15-29(49)33(53)35(55)40(60-15)61-18-11-22(46)28-25(12-18)62-37(17-5-7-19(43)21(45)10-17)38(32(28)52)64-42-39(30(50)23(47)13-59-42)65-41-36(56)34(54)31(51)26(63-41)14-58-27(48)8-4-16-3-6-20(44)24(9-16)57-2/h3-12,15,23,26,29-31,33-36,39-47,49-51,53-56H,13-14H2,1-2H3 |
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Synonyms | Value | Source |
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{6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C42H46O23 |
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Average Mass | 918.8070 Da |
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Monoisotopic Mass | 918.24299 Da |
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IUPAC Name | {6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | {6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(=O)OCC2OC(OC3C(O)C(O)COC3OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)=CC=C1O |
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InChI Identifier | InChI=1S/C42H46O23/c1-15-29(49)33(53)35(55)40(60-15)61-18-11-22(46)28-25(12-18)62-37(17-5-7-19(43)21(45)10-17)38(32(28)52)64-42-39(30(50)23(47)13-59-42)65-41-36(56)34(54)31(51)26(63-41)14-58-27(48)8-4-16-3-6-20(44)24(9-16)57-2/h3-12,15,23,26,29-31,33-36,39-47,49-51,53-56H,13-14H2,1-2H3 |
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InChI Key | WABORJWBHLRKTN-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 flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- Phenolic glycoside
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Glycosyl compound
- Chromone
- Disaccharide
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- Styrene
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Acetal
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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