Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 06:18:01 UTC |
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Updated at | 2022-09-02 06:18:01 UTC |
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NP-MRD ID | NP0150258 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate |
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Description | {3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate 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. {3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate is found in Pinus massoniana. {3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(O)C(COC(=O)CC2=CC=CC=C2)OC(OC2=CC(=CC=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1O InChI=1S/C29H28O13/c30-15-10-17(32)22-19(11-15)40-28(26(37)24(22)35)14-6-7-16(31)18(9-14)41-29-27(38)25(36)23(34)20(42-29)12-39-21(33)8-13-4-2-1-3-5-13/h1-7,9-11,20,23,25-32,34,36-38H,8,12H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetic acid | Generator |
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Chemical Formula | C29H28O13 |
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Average Mass | 584.5300 Da |
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Monoisotopic Mass | 584.15299 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl 2-phenylacetate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(O)C(COC(=O)CC2=CC=CC=C2)OC(OC2=CC(=CC=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1O |
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InChI Identifier | InChI=1S/C29H28O13/c30-15-10-17(32)22-19(11-15)40-28(26(37)24(22)35)14-6-7-16(31)18(9-14)41-29-27(38)25(36)23(34)20(42-29)12-39-21(33)8-13-4-2-1-3-5-13/h1-7,9-11,20,23,25-32,34,36-38H,8,12H2 |
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InChI Key | XKSOGTOYEPHNBP-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-3p-o-glycoside
- Flavonoid o-glycoside
- Flavanonol
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Flavanone
- Flavan
- Phenolic glycoside
- Glycosyl compound
- Chromone
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Phenol ether
- Aryl alkyl ketone
- Phenoxy compound
- Aryl ketone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Benzenoid
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Aldehyde
- Alcohol
- 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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