Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 20:29:18 UTC |
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Updated at | 2022-09-08 20:29:18 UTC |
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NP-MRD ID | NP0273448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Description | {6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Lycopodium clavatum. Based on a literature review very few articles have been published on {6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate. |
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Structure | COC1=CC(=CC=C1OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)C=CC1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C40H34O15/c1-50-31-16-23(30-19-28(45)36-27(44)17-26(43)18-32(36)52-30)8-13-29(31)53-40-39(55-35(47)15-7-22-4-11-25(42)12-5-22)38(49)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3 |
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Synonyms | Value | Source |
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{6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C40H34O15 |
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Average Mass | 754.6970 Da |
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Monoisotopic Mass | 754.18977 Da |
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IUPAC Name | {6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)C=CC1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C40H34O15/c1-50-31-16-23(30-19-28(45)36-27(44)17-26(43)18-32(36)52-30)8-13-29(31)53-40-39(55-35(47)15-7-22-4-11-25(42)12-5-22)38(49)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3 |
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InChI Key | ZTVIDTMZCGUUME-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 o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-4p-o-glycoside
- Flavonoid o-glycoside
- 3p-methoxyflavonoid-skeleton
- Flavone
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Styrene
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Pyran
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- 1,2-diol
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Ether
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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